2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;4-propan-2-ylaniline

C36H44N10O7 — CID 161447543

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;4-propan-2-ylaniline
SMILESCC(C)c1ccc(N)cc1.CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O
InChIInChI=1S/C18H21N5O3.C9H10N4O4.C9H13N/c1-11(2)12-5-7-13(8-6-12)20-14(24)9-23-10-19-16-15(23)17(25)22(4)18(26)21(16)3;1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15;1-7(2)8-3-5-9(10)6-4-8/h5-8,10-11H,9H2,1-4H3,(H,20,24);4H,3H2,1-2H3,(H,14,15);3-7H,10H2,1-2H3
InChIKeyWABZIZUAZLJFAP-UHFFFAOYSA-N
MW728.81 g/mol
LogP2.11
Rot. Bonds7

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;4-propan-2-ylaniline

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;4-propan-2-ylaniline (PubChem CID 161447543) has the molecular formula C36H44N10O7 and a molecular weight of 728.81 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;4-propan-2-ylaniline.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;4-propan-2-ylaniline
PubChem CID161447543
Molecular FormulaC36H44N10O7
Molecular Weight728.81 g/mol
Exact Mass728.34
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;4-propan-2-ylaniline
SMILESCC(C)c1ccc(N)cc1.CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O
InChIInChI=1S/C18H21N5O3.C9H10N4O4.C9H13N/c1-11(2)12-5-7-13(8-6-12)20-14(24)9-23-10-19-16-15(23)17(25)22(4)18(26)21(16)3;1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15;1-7(2)8-3-5-9(10)6-4-8/h5-8,10-11H,9H2,1-4H3,(H,20,24);4H,3H2,1-2H3,(H,14,15);3-7H,10H2,1-2H3
InChIKeyWABZIZUAZLJFAP-UHFFFAOYSA-N
XLogP2.11
TPSA216.06 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.81
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;4-propan-2-ylaniline with MolForge

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Related Compounds

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 1150897
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide;yttrium
CID 88570004
methyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate
CID 1116268
N-(4-cyanophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 743810
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-ethynylphenyl)acetamide
CID 164524269
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3,4-dimethylphenyl)acetamide
CID 775363
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3,5-dimethylphenyl)acetamide
CID 718049
4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N,N-dimethylbenzamide
CID 7856329
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(Z)-1-sulfanylprop-1-enyl]phenyl]acetamide
CID 146549650
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-methylphenoxy)phenyl]acetamide
CID 4678780
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridin-3-ylphenyl)acetamide
CID 86764603
N-[3-chloro-4-(trifluoromethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 68792099

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;4-propan-2-ylaniline?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;4-propan-2-ylaniline (CID 161447543) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;4-propan-2-ylaniline.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;4-propan-2-ylaniline?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;4-propan-2-ylaniline is CC(C)c1ccc(N)cc1.CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;4-propan-2-ylaniline?
The InChIKey is WABZIZUAZLJFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3.C9H10N4O4.C9H13N/c1-11(2)12-5-7-13(8-6-12)20-14(24)9-23-10-19-16-15(23)17(25)22(4)18(26)21(16)3;1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15;1-7(2)8-3-5-9(10)6-4-8/h5-8,10-11H,9H2,1-4H3,(H,20,24);4H,3H2,1-2H3,(H,14,15);3-7H,10H2,1-2H3.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;4-propan-2-ylaniline?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;4-propan-2-ylaniline has a molecular weight of 728.81 g/mol, XLogP of 2.11, 7 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;4-propan-2-ylaniline is sourced from PubChem (CID 161447543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).