9-(3-methylphenyl)-2-(2-methylpropyl)-8-oxo-7H-purine-6-carboxamide

C17H19N5O2 — CID 3243471

IUPAC9-(3-methylphenyl)-2-(2-methylpropyl)-8-oxo-7H-purine-6-carboxamide
SMILESCc1cccc(-n2c(=O)[nH]c3c(C(N)=O)nc(CC(C)C)nc32)c1
InChIInChI=1S/C17H19N5O2/c1-9(2)7-12-19-13(15(18)23)14-16(20-12)22(17(24)21-14)11-6-4-5-10(3)8-11/h4-6,8-9H,7H2,1-3H3,(H2,18,23)(H,21,24)
InChIKeyNCUFWVUXMAJSJT-UHFFFAOYSA-N
MW325.37 g/mol
LogP1.71
Rot. Bonds4

About 9-(3-methylphenyl)-2-(2-methylpropyl)-8-oxo-7H-purine-6-carboxamide

9-(3-methylphenyl)-2-(2-methylpropyl)-8-oxo-7H-purine-6-carboxamide (PubChem CID 3243471) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is 9-(3-methylphenyl)-2-(2-methylpropyl)-8-oxo-7H-purine-6-carboxamide.

Molecular Properties

Compound Name9-(3-methylphenyl)-2-(2-methylpropyl)-8-oxo-7H-purine-6-carboxamide
PubChem CID3243471
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC Name9-(3-methylphenyl)-2-(2-methylpropyl)-8-oxo-7H-purine-6-carboxamide
SMILESCc1cccc(-n2c(=O)[nH]c3c(C(N)=O)nc(CC(C)C)nc32)c1
InChIInChI=1S/C17H19N5O2/c1-9(2)7-12-19-13(15(18)23)14-16(20-12)22(17(24)21-14)11-6-4-5-10(3)8-11/h4-6,8-9H,7H2,1-3H3,(H2,18,23)(H,21,24)
InChIKeyNCUFWVUXMAJSJT-UHFFFAOYSA-N
XLogP1.71
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8-(p-Aminobenzyl)-caffeine
CID 21552
2-((1R,2S)-2-Aminocyclohexylamino)-4-(m-tolylamino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-one
CID 53251797
1-Allyl-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine
CID 447076
8-(2-Amino-phenyl)-1,3-dipropyl-3,7-dihydro-purine-2,6-dione
CID 13525082
1,7-dimethyl-9-(3-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4919914
Purin-2,6-dione, 1,3,7-trimethyl-8-[2-[3-aminophenyl]ethenyl]-
CID 5378751
1,2,3,6-Tetrahydropurin-2,6-dione, 1,3,7-trimethyl-8-[2-[3-acetaamino]
CID 5379357
8-(4-Dimethylamino-phenyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
CID 12391837
9-(3,5-dimethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4283095
2-ethyl-9-(2-fluorophenyl)-8-oxo-8,9-dihydro-7H-purine-6-carboxamide
CID 7599528
7-Benzyl-1,3-dimethyl-8-m-tolylamino-3,7-dihydro-purine-2,6-dione
CID 645065
N-{3-[2-(1,3,7-Trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-vinyl]-phenyl}-succinamic acid
CID 5378758

Frequently Asked Questions

What is the IUPAC name of 9-(3-methylphenyl)-2-(2-methylpropyl)-8-oxo-7H-purine-6-carboxamide?
The IUPAC name of 9-(3-methylphenyl)-2-(2-methylpropyl)-8-oxo-7H-purine-6-carboxamide (CID 3243471) is 9-(3-methylphenyl)-2-(2-methylpropyl)-8-oxo-7H-purine-6-carboxamide.
What is the SMILES notation for 9-(3-methylphenyl)-2-(2-methylpropyl)-8-oxo-7H-purine-6-carboxamide?
The canonical SMILES for 9-(3-methylphenyl)-2-(2-methylpropyl)-8-oxo-7H-purine-6-carboxamide is Cc1cccc(-n2c(=O)[nH]c3c(C(N)=O)nc(CC(C)C)nc32)c1.
What is the InChIKey of 9-(3-methylphenyl)-2-(2-methylpropyl)-8-oxo-7H-purine-6-carboxamide?
The InChIKey is NCUFWVUXMAJSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2/c1-9(2)7-12-19-13(15(18)23)14-16(20-12)22(17(24)21-14)11-6-4-5-10(3)8-11/h4-6,8-9H,7H2,1-3H3,(H2,18,23)(H,21,24).
What are the key properties of 9-(3-methylphenyl)-2-(2-methylpropyl)-8-oxo-7H-purine-6-carboxamide?
9-(3-methylphenyl)-2-(2-methylpropyl)-8-oxo-7H-purine-6-carboxamide has a molecular weight of 325.37 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-methylphenyl)-2-(2-methylpropyl)-8-oxo-7H-purine-6-carboxamide is sourced from PubChem (CID 3243471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).