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

C45H67N17O6 — CID 161186702

IUPAC6-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
SMILESC=C1N=C(N)C=CN1C(C)C.CC(=O)Nc1ccn(C(C)C)c(=O)n1.CC(C)n1ccc(=O)[nH]c1=O.CCOc1nc(C)nc2c1ncn2C(C)C.CCOc1nc(N)nc2c1ncn2C(C)C
InChIInChI=1S/C11H16N4O.C10H15N5O.C9H13N3O2.C8H13N3.C7H10N2O2/c1-5-16-11-9-10(13-8(4)14-11)15(6-12-9)7(2)3;1-4-16-9-7-8(13-10(11)14-9)15(5-12-7)6(2)3;1-6(2)12-5-4-8(10-7(3)13)11-9(12)14;1-6(2)11-5-4-8(9)10-7(11)3;1-5(2)9-4-3-6(10)8-7(9)11/h6-7H,5H2,1-4H3;5-6H,4H2,1-3H3,(H2,11,13,14);4-6H,1-3H3,(H,10,11,13,14);4-6H,3H2,1-2H3,(H2,9,10);3-5H,1-2H3,(H,8,10,11)
InChIKeyUTEDNYUJFBOOQA-UHFFFAOYSA-N
MW942.14 g/mol
LogP5.46
Rot. Bonds10

About 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

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 (PubChem CID 161186702) has the molecular formula C45H67N17O6 and a molecular weight of 942.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID161186702
Molecular FormulaC45H67N17O6
Molecular Weight942.14 g/mol
Exact Mass941.55
IUPAC Name6-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
SMILESC=C1N=C(N)C=CN1C(C)C.CC(=O)Nc1ccn(C(C)C)c(=O)n1.CC(C)n1ccc(=O)[nH]c1=O.CCOc1nc(C)nc2c1ncn2C(C)C.CCOc1nc(N)nc2c1ncn2C(C)C
InChIInChI=1S/C11H16N4O.C10H15N5O.C9H13N3O2.C8H13N3.C7H10N2O2/c1-5-16-11-9-10(13-8(4)14-11)15(6-12-9)7(2)3;1-4-16-9-7-8(13-10(11)14-9)15(5-12-7)6(2)3;1-6(2)12-5-4-8(10-7(3)13)11-9(12)14;1-6(2)11-5-4-8(9)10-7(11)3;1-5(2)9-4-3-6(10)8-7(9)11/h6-7H,5H2,1-4H3;5-6H,4H2,1-3H3,(H2,11,13,14);4-6H,1-3H3,(H,10,11,13,14);4-6H,3H2,1-2H3,(H2,9,10);3-5H,1-2H3,(H,8,10,11)
InChIKeyUTEDNYUJFBOOQA-UHFFFAOYSA-N
XLogP5.46
TPSA292.15 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.14
LogP ≤ 55.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Analyze 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 with MolForge

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Related Compounds

6-ethoxy-2-methyl-9-propan-2-yl-2,3-dihydropurine;methane;6-methoxy-9-propan-2-ylpurin-2-amine;2-methylidene-1-propan-2-ylpyrimidin-4-amine;2-methylidene-1-propan-2-ylpyrimidin-4-one;2-methyl-9-propan-2-yl-2,3-dihydro-1H-purin-6-one;N-(2-oxo-1-propan-2-ylpyrimidin-4-yl)acetamide
CID 159774592
2-amino-9-propan-2-yl-1H-purin-6-one;methane;2-methylidene-1-propan-2-ylpyrimidin-4-amine;2-methylidene-1-propan-2-ylpyrimidin-4-one;N-(2-oxo-1-propan-2-ylpyrimidin-4-yl)benzamide;N-(6-phenylmethoxy-9-propan-2-ylpurin-2-yl)benzamide
CID 159578157
[1-[(2S,3S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,3,4,4-tetramethyloxolan-2-yl]ethoxy-methyl-λ5-phosphanylidene]tungsten;[1-[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2,3,4,4-tetramethyloxolan-2-yl]ethoxy-methyl-λ5-phosphanylidene]tungsten;bis(yttrium)
CID 162220162
6-ethoxy-9-N-ethylpurine-2,9-diamine
CID 123136405
9H-fluoren-9-ylmethyl N-(6-oxo-9-propan-2-yl-1H-purin-2-yl)carbamate;9H-fluoren-9-ylmethyl N-(2-oxo-1-propan-2-ylpyrimidin-4-yl)carbamate;9H-fluoren-9-ylmethyl N-(9-propan-2-ylpurin-6-yl)carbamate
CID 161456477
N-[1-(1-hydroxy-2-methylpropyl)-2-oxopyrimidin-4-yl]acetamide
CID 123374621
6-amino-4-[(2-amino-9-propan-2-ylpurin-6-yl)amino]-1H-pyridin-2-one
CID 142317527
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
[[(3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyl-4-phosphanyl-3-sulfanyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 170246072
N-[5-(2-amino-4-ethoxypteridin-6-yl)-2-pyridinyl]acetamide
CID 68776058
methyl 2-[[2-[1-(2-amino-6-ethoxypurin-9-yl)ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate
CID 144985309
1-(3-oxopentan-2-yl)pyrimidine-2,4-dione
CID 64868893

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1N=C(N)C=CN1C(C)C.CC(=O)Nc1ccn(C(C)C)c(=O)n1.CC(C)n1ccc(=O)[nH]c1=O.CCOc1nc(C)nc2c1ncn2C(C)C.CCOc1nc(N)nc2c1ncn2C(C)C.
What is the InChIKey of 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?
The InChIKey is UTEDNYUJFBOOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O.C10H15N5O.C9H13N3O2.C8H13N3.C7H10N2O2/c1-5-16-11-9-10(13-8(4)14-11)15(6-12-9)7(2)3;1-4-16-9-7-8(13-10(11)14-9)15(5-12-7)6(2)3;1-6(2)12-5-4-8(10-7(3)13)11-9(12)14;1-6(2)11-5-4-8(9)10-7(11)3;1-5(2)9-4-3-6(10)8-7(9)11/h6-7H,5H2,1-4H3;5-6H,4H2,1-3H3,(H2,11,13,14);4-6H,1-3H3,(H,10,11,13,14);4-6H,3H2,1-2H3,(H2,9,10);3-5H,1-2H3,(H,8,10,11).
What are the key properties of 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?
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 has a molecular weight of 942.14 g/mol, XLogP of 5.46, 10 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161186702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).