9-tert-butyl-3H-purine-2,6-dione;2,6-dimethyl-9-propan-2-ylpurine;4,5-dimethyl-1-propan-2-ylpyrimidin-2-one;2,4-dimethyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-methyl-9-propan-2-yl-1H-purin-6-one;5-methyl-1-propan-2-ylpyrimidine-2,4-dione;1-propan-2-yl-1,2,4-triazole-3-carboxamide

C62H89N23O7 — CID 158286031

IUPAC9-tert-butyl-3H-purine-2,6-dione;2,6-dimethyl-9-propan-2-ylpurine;4,5-dimethyl-1-propan-2-ylpyrimidin-2-one;2,4-dimethyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-methyl-9-propan-2-yl-1H-purin-6-one;5-methyl-1-propan-2-ylpyrimidine-2,4-dione;1-propan-2-yl-1,2,4-triazole-3-carboxamide
SMILESCC(C)(C)n1cnc2c(=O)[nH]c(=O)[nH]c21.CC(C)n1cnc(C(N)=O)n1.Cc1cn(C(C)C)c(=O)[nH]c1=O.Cc1cn(C(C)C)c(=O)nc1C.Cc1nc(C)c2ccn(C(C)C)c2n1.Cc1nc(C)c2ncn(C(C)C)c2n1.Cc1nc2c(ncn2C(C)C)c(=O)[nH]1
InChIInChI=1S/C11H15N3.C10H14N4.C9H12N4O2.C9H12N4O.C9H14N2O.C8H12N2O2.C6H10N4O/c1-7(2)14-6-5-10-8(3)12-9(4)13-11(10)14;1-6(2)14-5-11-9-7(3)12-8(4)13-10(9)14;1-9(2,3)13-4-10-5-6(13)11-8(15)12-7(5)14;1-5(2)13-4-10-7-8(13)11-6(3)12-9(7)14;1-6(2)11-5-7(3)8(4)10-9(11)12;1-5(2)10-4-6(3)7(11)9-8(10)12;1-4(2)10-3-8-6(9-10)5(7)11/h5-7H,1-4H3;5-6H,1-4H3;4H,1-3H3,(H2,11,12,14,15);4-5H,1-3H3,(H,11,12,14);5-6H,1-4H3;4-5H,1-3H3,(H,9,11,12);3-4H,1-2H3,(H2,7,11)
InChIKeyGKUICLKDEYAOHL-UHFFFAOYSA-N
MW1268.55 g/mol
LogP7.65
Rot. Bonds7

About 9-tert-butyl-3H-purine-2,6-dione;2,6-dimethyl-9-propan-2-ylpurine;4,5-dimethyl-1-propan-2-ylpyrimidin-2-one;2,4-dimethyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-methyl-9-propan-2-yl-1H-purin-6-one;5-methyl-1-propan-2-ylpyrimidine-2,4-dione;1-propan-2-yl-1,2,4-triazole-3-carboxamide

9-tert-butyl-3H-purine-2,6-dione;2,6-dimethyl-9-propan-2-ylpurine;4,5-dimethyl-1-propan-2-ylpyrimidin-2-one;2,4-dimethyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-methyl-9-propan-2-yl-1H-purin-6-one;5-methyl-1-propan-2-ylpyrimidine-2,4-dione;1-propan-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 158286031) has the molecular formula C62H89N23O7 and a molecular weight of 1268.55 g/mol. Its IUPAC name is 9-tert-butyl-3H-purine-2,6-dione;2,6-dimethyl-9-propan-2-ylpurine;4,5-dimethyl-1-propan-2-ylpyrimidin-2-one;2,4-dimethyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-methyl-9-propan-2-yl-1H-purin-6-one;5-methyl-1-propan-2-ylpyrimidine-2,4-dione;1-propan-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name9-tert-butyl-3H-purine-2,6-dione;2,6-dimethyl-9-propan-2-ylpurine;4,5-dimethyl-1-propan-2-ylpyrimidin-2-one;2,4-dimethyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-methyl-9-propan-2-yl-1H-purin-6-one;5-methyl-1-propan-2-ylpyrimidine-2,4-dione;1-propan-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID158286031
Molecular FormulaC62H89N23O7
Molecular Weight1268.55 g/mol
Exact Mass1267.73
IUPAC Name9-tert-butyl-3H-purine-2,6-dione;2,6-dimethyl-9-propan-2-ylpurine;4,5-dimethyl-1-propan-2-ylpyrimidin-2-one;2,4-dimethyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-methyl-9-propan-2-yl-1H-purin-6-one;5-methyl-1-propan-2-ylpyrimidine-2,4-dione;1-propan-2-yl-1,2,4-triazole-3-carboxamide
SMILESCC(C)(C)n1cnc2c(=O)[nH]c(=O)[nH]c21.CC(C)n1cnc(C(N)=O)n1.Cc1cn(C(C)C)c(=O)[nH]c1=O.Cc1cn(C(C)C)c(=O)nc1C.Cc1nc(C)c2ccn(C(C)C)c2n1.Cc1nc(C)c2ncn(C(C)C)c2n1.Cc1nc2c(ncn2C(C)C)c(=O)[nH]1
InChIInChI=1S/C11H15N3.C10H14N4.C9H12N4O2.C9H12N4O.C9H14N2O.C8H12N2O2.C6H10N4O/c1-7(2)14-6-5-10-8(3)12-9(4)13-11(10)14;1-6(2)14-5-11-9-7(3)12-8(4)13-10(9)14;1-9(2,3)13-4-10-5-6(13)11-8(15)12-7(5)14;1-5(2)13-4-10-7-8(13)11-6(3)12-9(7)14;1-6(2)11-5-7(3)8(4)10-9(11)12;1-5(2)10-4-6(3)7(11)9-8(10)12;1-4(2)10-3-8-6(9-10)5(7)11/h5-7H,1-4H3;5-6H,1-4H3;4H,1-3H3,(H2,11,12,14,15);4-5H,1-3H3,(H,11,12,14);5-6H,1-4H3;4-5H,1-3H3,(H,9,11,12);3-4H,1-2H3,(H2,7,11)
InChIKeyGKUICLKDEYAOHL-UHFFFAOYSA-N
XLogP7.65
TPSA384.97 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds7
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001268.55
LogP ≤ 57.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Analyze 9-tert-butyl-3H-purine-2,6-dione;2,6-dimethyl-9-propan-2-ylpurine;4,5-dimethyl-1-propan-2-ylpyrimidin-2-one;2,4-dimethyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-methyl-9-propan-2-yl-1H-purin-6-one;5-methyl-1-propan-2-ylpyrimidine-2,4-dione;1-propan-2-yl-1,2,4-triazole-3-carboxamide with MolForge

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Related Compounds

2,6-dimethyl-9-propan-2-ylpurine;2-methyl-9-propan-2-yl-1H-purin-6-one;9-propan-2-yl-1H-purin-6-one
CID 159981042
9-tert-butyl-3H-purine-2,6-dione
CID 58320174
6-azido-9-propan-2-ylpurine;4-azido-1-propan-2-ylpyrimidin-2-one;2-methyl-9-propan-2-yl-1H-purin-6-one
CID 159062016
5-methyl-1-propan-2-ylpyrimidine-2,4-dione;1-propan-2-ylpyrimidine-2,4-dione
CID 161423675
4-amino-5-methyl-1-propan-2-ylpyrimidin-2-one;2-amino-9-propan-2-yl-1H-purin-6-one;4-amino-1-propan-2-ylpyrimidin-2-one;5-methyl-1-propan-2-ylpyrimidine-2,4-dione;9-propan-2-ylpurin-6-amine;9-propan-2-ylpurine-2,6-diamine;1-propan-2-ylpyrimidine-2,4-dione;5-propan-2-yl-1H-pyrimidine-2,4-dione;1-propan-2-yl-2-sulfanylidenepyrimidin-4-one
CID 158297377
4-amino-5-methyl-1-propan-2-ylpyrimidin-2-one;2-amino-9-propan-2-yl-1H-purin-6-one;4-amino-1-propan-2-ylpyrimidin-2-one;5-fluoro-1-propan-2-ylpyrimidine-2,4-dione;5-methyl-1-propan-2-ylpyrimidine-2,4-dione;5-phenyl-1-propan-2-ylpyrimidine-2,4-dione;1-propan-2-yl-5-prop-1-ynylpyrimidine-2,4-dione;9-propan-2-ylpurin-6-amine;1-propan-2-ylpyrimidine-2,4-dione;7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 161124373
1-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 20680311
2-methyl-9-propan-2-yl-1H-purin-6-one;9-propan-2-ylpurin-6-amine;3-propan-2-yltriazolo[4,5-b]pyridin-7-amine
CID 161469986
6-ethoxy-2-methyl-9-propan-2-ylpurine;6-ethoxy-9-propan-2-ylpurin-2-amine;2-methylidene-1-propan-2-ylpyrimidin-4-amine;N-(2-oxo-1-propan-2-ylpyrimidin-4-yl)acetamide;1-propan-2-ylpyrimidine-2,4-dione
CID 161186702
4-amino-1-propan-2-ylpyrimidin-2-one;2-amino-7-propan-2-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one;1-propan-2-ylpyrimidine-2,4-dione;7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 163618122
6-chloro-9-propan-2-ylpurine;7-chloro-3-propan-2-yltriazolo[4,5-b]pyridine;8-fluoro-2-methyl-9-propan-2-yl-1H-purin-6-one;5-fluoro-2-methyl-7-propan-2-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one;8-fluoro-9-propan-2-ylpurin-6-amine;methane;5-methyl-3-propan-2-yl-4H-imidazo[4,5-b]pyridin-7-one;6-methyl-1-propan-2-yl-5H-imidazo[4,5-c]pyridin-4-one;bis(2-methyl-9-propan-2-ylpurin-6-amine);bis(2-methyl-9-propan-2-yl-1H-purin-6-one);2-methyl-7-propan-2-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-methyl-3-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one;3-propan-2-yl-6H-imidazo[4,5-d]pyridazin-7-one
CID 159922589
5-bromo-1-propan-2-ylpyrimidine-2,4-dione;1-propan-2-ylpyrimidine-2,4-dione
CID 162083169

Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-3H-purine-2,6-dione;2,6-dimethyl-9-propan-2-ylpurine;4,5-dimethyl-1-propan-2-ylpyrimidin-2-one;2,4-dimethyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-methyl-9-propan-2-yl-1H-purin-6-one;5-methyl-1-propan-2-ylpyrimidine-2,4-dione;1-propan-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 9-tert-butyl-3H-purine-2,6-dione;2,6-dimethyl-9-propan-2-ylpurine;4,5-dimethyl-1-propan-2-ylpyrimidin-2-one;2,4-dimethyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-methyl-9-propan-2-yl-1H-purin-6-one;5-methyl-1-propan-2-ylpyrimidine-2,4-dione;1-propan-2-yl-1,2,4-triazole-3-carboxamide (CID 158286031) is 9-tert-butyl-3H-purine-2,6-dione;2,6-dimethyl-9-propan-2-ylpurine;4,5-dimethyl-1-propan-2-ylpyrimidin-2-one;2,4-dimethyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-methyl-9-propan-2-yl-1H-purin-6-one;5-methyl-1-propan-2-ylpyrimidine-2,4-dione;1-propan-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 9-tert-butyl-3H-purine-2,6-dione;2,6-dimethyl-9-propan-2-ylpurine;4,5-dimethyl-1-propan-2-ylpyrimidin-2-one;2,4-dimethyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-methyl-9-propan-2-yl-1H-purin-6-one;5-methyl-1-propan-2-ylpyrimidine-2,4-dione;1-propan-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 9-tert-butyl-3H-purine-2,6-dione;2,6-dimethyl-9-propan-2-ylpurine;4,5-dimethyl-1-propan-2-ylpyrimidin-2-one;2,4-dimethyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-methyl-9-propan-2-yl-1H-purin-6-one;5-methyl-1-propan-2-ylpyrimidine-2,4-dione;1-propan-2-yl-1,2,4-triazole-3-carboxamide is CC(C)(C)n1cnc2c(=O)[nH]c(=O)[nH]c21.CC(C)n1cnc(C(N)=O)n1.Cc1cn(C(C)C)c(=O)[nH]c1=O.Cc1cn(C(C)C)c(=O)nc1C.Cc1nc(C)c2ccn(C(C)C)c2n1.Cc1nc(C)c2ncn(C(C)C)c2n1.Cc1nc2c(ncn2C(C)C)c(=O)[nH]1.
What is the InChIKey of 9-tert-butyl-3H-purine-2,6-dione;2,6-dimethyl-9-propan-2-ylpurine;4,5-dimethyl-1-propan-2-ylpyrimidin-2-one;2,4-dimethyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-methyl-9-propan-2-yl-1H-purin-6-one;5-methyl-1-propan-2-ylpyrimidine-2,4-dione;1-propan-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is GKUICLKDEYAOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3.C10H14N4.C9H12N4O2.C9H12N4O.C9H14N2O.C8H12N2O2.C6H10N4O/c1-7(2)14-6-5-10-8(3)12-9(4)13-11(10)14;1-6(2)14-5-11-9-7(3)12-8(4)13-10(9)14;1-9(2,3)13-4-10-5-6(13)11-8(15)12-7(5)14;1-5(2)13-4-10-7-8(13)11-6(3)12-9(7)14;1-6(2)11-5-7(3)8(4)10-9(11)12;1-5(2)10-4-6(3)7(11)9-8(10)12;1-4(2)10-3-8-6(9-10)5(7)11/h5-7H,1-4H3;5-6H,1-4H3;4H,1-3H3,(H2,11,12,14,15);4-5H,1-3H3,(H,11,12,14);5-6H,1-4H3;4-5H,1-3H3,(H,9,11,12);3-4H,1-2H3,(H2,7,11).
What are the key properties of 9-tert-butyl-3H-purine-2,6-dione;2,6-dimethyl-9-propan-2-ylpurine;4,5-dimethyl-1-propan-2-ylpyrimidin-2-one;2,4-dimethyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-methyl-9-propan-2-yl-1H-purin-6-one;5-methyl-1-propan-2-ylpyrimidine-2,4-dione;1-propan-2-yl-1,2,4-triazole-3-carboxamide?
9-tert-butyl-3H-purine-2,6-dione;2,6-dimethyl-9-propan-2-ylpurine;4,5-dimethyl-1-propan-2-ylpyrimidin-2-one;2,4-dimethyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-methyl-9-propan-2-yl-1H-purin-6-one;5-methyl-1-propan-2-ylpyrimidine-2,4-dione;1-propan-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 1268.55 g/mol, XLogP of 7.65, 7 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-3H-purine-2,6-dione;2,6-dimethyl-9-propan-2-ylpurine;4,5-dimethyl-1-propan-2-ylpyrimidin-2-one;2,4-dimethyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-methyl-9-propan-2-yl-1H-purin-6-one;5-methyl-1-propan-2-ylpyrimidine-2,4-dione;1-propan-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 158286031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).