2-methyl-4-oxo-N-(3-phenylbutyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

C18H22N4O2 — CID 137214443

IUPAC2-methyl-4-oxo-N-(3-phenylbutyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCc1nc2c(c(=O)[nH]1)CN(C(=O)NCCC(C)c1ccccc1)C2
InChIInChI=1S/C18H22N4O2/c1-12(14-6-4-3-5-7-14)8-9-19-18(24)22-10-15-16(11-22)20-13(2)21-17(15)23/h3-7,12H,8-11H2,1-2H3,(H,19,24)(H,20,21,23)
InChIKeyJOSBQYJTGKSBHQ-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.30
Rot. Bonds4

About 2-methyl-4-oxo-N-(3-phenylbutyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

2-methyl-4-oxo-N-(3-phenylbutyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 137214443) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-methyl-4-oxo-N-(3-phenylbutyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-methyl-4-oxo-N-(3-phenylbutyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID137214443
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name2-methyl-4-oxo-N-(3-phenylbutyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCc1nc2c(c(=O)[nH]1)CN(C(=O)NCCC(C)c1ccccc1)C2
InChIInChI=1S/C18H22N4O2/c1-12(14-6-4-3-5-7-14)8-9-19-18(24)22-10-15-16(11-22)20-13(2)21-17(15)23/h3-7,12H,8-11H2,1-2H3,(H,19,24)(H,20,21,23)
InChIKeyJOSBQYJTGKSBHQ-UHFFFAOYSA-N
XLogP2.30
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-methyl-4-oxo-N-(3-phenylbutyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide with MolForge

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Related Compounds

N-[(2R)-2-cyclopentyl-2-phenylethyl]-2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 137167987
N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 137092381
4-phenyl-N-(3-phenylbutyl)-1,4-diazepane-1-carboxamide
CID 86876623
N-[(3R)-3-phenylbutyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 94816549
N-(3-phenylbutyl)benzamide
CID 62403316
2-methyl-4-(3-phenylbutylamino)-1H-pyrimidin-6-one
CID 136956626
(3R)-3-(2,5-dihydropyrrol-1-yl)-N-[(3S)-3-phenylbutyl]pyrrolidine-1-carboxamide
CID 98203455
(3R)-3-(ethoxymethyl)-N-[(3S)-3-phenylbutyl]piperidine-1-carboxamide
CID 95626437
2-[methyl(3-phenylbutylcarbamoyl)amino]propanoic acid
CID 62988748
6-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
CID 146045935
6-(4-ethylbenzoyl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135593730
5-oxo-5-(3-phenylbutylamino)pentanoic acid
CID 62987506

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxo-N-(3-phenylbutyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-methyl-4-oxo-N-(3-phenylbutyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 137214443) is 2-methyl-4-oxo-N-(3-phenylbutyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-methyl-4-oxo-N-(3-phenylbutyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-methyl-4-oxo-N-(3-phenylbutyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is Cc1nc2c(c(=O)[nH]1)CN(C(=O)NCCC(C)c1ccccc1)C2.
What is the InChIKey of 2-methyl-4-oxo-N-(3-phenylbutyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is JOSBQYJTGKSBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-12(14-6-4-3-5-7-14)8-9-19-18(24)22-10-15-16(11-22)20-13(2)21-17(15)23/h3-7,12H,8-11H2,1-2H3,(H,19,24)(H,20,21,23).
What are the key properties of 2-methyl-4-oxo-N-(3-phenylbutyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
2-methyl-4-oxo-N-(3-phenylbutyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 326.40 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-oxo-N-(3-phenylbutyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 137214443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).