cis-(1R,2S)-N-butyl-2-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)cyclohexane-1-carboxamide

C20H30N4O3 — CID 70762235

IUPACcis-(1R,2S)-N-butyl-2-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)cyclohexane-1-carboxamide
SMILESCCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1Cc2nc(C)n(C)c(=O)c2C1
InChIInChI=1S/C20H30N4O3/c1-4-5-10-21-18(25)14-8-6-7-9-15(14)20(27)24-11-16-17(12-24)22-13(2)23(3)19(16)26/h14-15H,4-12H2,1-3H3,(H,21,25)/t14-,15+/m1/s1
InChIKeyYUUJNNWMFHQTIE-CABCVRRESA-N
MW374.49 g/mol
LogP1.65
Rot. Bonds5

About cis-(1R,2S)-N-butyl-2-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)cyclohexane-1-carboxamide

cis-(1R,2S)-N-butyl-2-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)cyclohexane-1-carboxamide (PubChem CID 70762235) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is cis-(1R,2S)-N-butyl-2-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-butyl-2-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)cyclohexane-1-carboxamide
PubChem CID70762235
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Namecis-(1R,2S)-N-butyl-2-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)cyclohexane-1-carboxamide
SMILESCCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1Cc2nc(C)n(C)c(=O)c2C1
InChIInChI=1S/C20H30N4O3/c1-4-5-10-21-18(25)14-8-6-7-9-15(14)20(27)24-11-16-17(12-24)22-13(2)23(3)19(16)26/h14-15H,4-12H2,1-3H3,(H,21,25)/t14-,15+/m1/s1
InChIKeyYUUJNNWMFHQTIE-CABCVRRESA-N
XLogP1.65
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-[3-(1-methyl-3-piperidinyl)propanoyl]-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
CID 136216733
(1R*,2S*)-N-butyl-N'-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-1,2-cyclohexanedicarboxamide
CID 136247600
2-[3-(2-Methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 135719586
N-butyl-2-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)cyclohexane-1-carboxamide
CID 78084131
2-cyclohexyl-N-(2-(4,5-dimethyl-6-oxopyrimidin-1(6H)-yl)ethyl)acetamide
CID 121120622
(1R*,2S*)-N-butyl-2-[(2,3-dimethyl-4-oxo-3,4,5,7-tetrahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]cyclohexanecarboxamide
CID 133125100
(3aS,7aS)-2-[3-(2-methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 136819852
2-methyl-6-[3-[(3S)-1-methylpiperidin-3-yl]propanoyl]-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
CID 136822754
2-methyl-6-[3-[(3R)-1-methylpiperidin-3-yl]propanoyl]-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
CID 136822755
(3aR,7aS)-2-[3-(2-methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 136828969
(3aR,7aR)-2-[3-(2-methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 136828970
6-[(2S)-1-(cyclohexanecarbonyl)pyrrolidine-2-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
CID 136988378

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-butyl-2-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-butyl-2-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)cyclohexane-1-carboxamide (CID 70762235) is cis-(1R,2S)-N-butyl-2-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-butyl-2-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-butyl-2-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)cyclohexane-1-carboxamide is CCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1Cc2nc(C)n(C)c(=O)c2C1.
What is the InChIKey of cis-(1R,2S)-N-butyl-2-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)cyclohexane-1-carboxamide?
The InChIKey is YUUJNNWMFHQTIE-CABCVRRESA-N. The full InChI is InChI=1S/C20H30N4O3/c1-4-5-10-21-18(25)14-8-6-7-9-15(14)20(27)24-11-16-17(12-24)22-13(2)23(3)19(16)26/h14-15H,4-12H2,1-3H3,(H,21,25)/t14-,15+/m1/s1.
What are the key properties of cis-(1R,2S)-N-butyl-2-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)cyclohexane-1-carboxamide?
cis-(1R,2S)-N-butyl-2-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)cyclohexane-1-carboxamide has a molecular weight of 374.49 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-butyl-2-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 70762235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).