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

C14H22N4O2 — CID 137086624

IUPAC2-methyl-N-[(3S)-3-methylpentyl]-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC[C@H](C)CCNC(=O)N1Cc2nc(C)[nH]c(=O)c2C1
InChIInChI=1S/C14H22N4O2/c1-4-9(2)5-6-15-14(20)18-7-11-12(8-18)16-10(3)17-13(11)19/h9H,4-8H2,1-3H3,(H,15,20)(H,16,17,19)/t9-/m0/s1
InChIKeyWRFIKYXRMOZWIJ-VIFPVBQESA-N
MW278.36 g/mol
LogP1.54
Rot. Bonds4

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

2-methyl-N-[(3S)-3-methylpentyl]-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 137086624) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 2-methyl-N-[(3S)-3-methylpentyl]-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(3S)-3-methylpentyl]-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID137086624
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name2-methyl-N-[(3S)-3-methylpentyl]-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC[C@H](C)CCNC(=O)N1Cc2nc(C)[nH]c(=O)c2C1
InChIInChI=1S/C14H22N4O2/c1-4-9(2)5-6-15-14(20)18-7-11-12(8-18)16-10(3)17-13(11)19/h9H,4-8H2,1-3H3,(H,15,20)(H,16,17,19)/t9-/m0/s1
InChIKeyWRFIKYXRMOZWIJ-VIFPVBQESA-N
XLogP1.54
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,3-dimethyl-4-oxo-3,4,5,7-tetrahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-1-piperidinecarboxamide
CID 72851702
(2S)-2-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-(2-methylpropyl)propanamide
CID 125168747
3-cyclopentyl-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one
CID 83888981
(3R)-3-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)piperidine-1-carboxamide
CID 97114682
(3S)-3-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)piperidine-1-carboxamide
CID 97114683
2-(2,3-dimethyl-4-oxo-3,4,5,7-tetrahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-isobutylpropanamide
CID 118774990
N-(sec-butyl)-2-(2,3-dimethyl-4-oxo-3,4,5,7-tetrahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)acetamide
CID 118780842
2-(2,3-dimethyl-4-oxo-3,4,5,7-tetrahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-isopropylpropanamide
CID 118786245
2,3-dimethyl-4-oxo-N-[(1-piperidin-1-ylcyclohexyl)methyl]-3,4,5,7-tetrahydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide formate
CID 119060976
1-cyclopentyl-3-(2-(4,5-dimethyl-6-oxopyrimidin-1(6H)-yl)ethyl)urea
CID 121121011
N-{[1-(cyclopropylcarbonyl)piperidin-3-yl]methyl}-2,3-dimethyl-4-oxo-3,4,5,7-tetrahydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 121504764
(2R)-2-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-(2-methylpropyl)propanamide
CID 125168758

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(3S)-3-methylpentyl]-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-methyl-N-[(3S)-3-methylpentyl]-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 137086624) is 2-methyl-N-[(3S)-3-methylpentyl]-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-methyl-N-[(3S)-3-methylpentyl]-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-methyl-N-[(3S)-3-methylpentyl]-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is CC[C@H](C)CCNC(=O)N1Cc2nc(C)[nH]c(=O)c2C1.
What is the InChIKey of 2-methyl-N-[(3S)-3-methylpentyl]-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is WRFIKYXRMOZWIJ-VIFPVBQESA-N. The full InChI is InChI=1S/C14H22N4O2/c1-4-9(2)5-6-15-14(20)18-7-11-12(8-18)16-10(3)17-13(11)19/h9H,4-8H2,1-3H3,(H,15,20)(H,16,17,19)/t9-/m0/s1.
What are the key properties of 2-methyl-N-[(3S)-3-methylpentyl]-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
2-methyl-N-[(3S)-3-methylpentyl]-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 278.36 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(3S)-3-methylpentyl]-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 137086624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).