6-[(2S)-1-(cyclohexanecarbonyl)pyrrolidine-2-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one

C19H26N4O3 — CID 136988378

IUPAC6-[(2S)-1-(cyclohexanecarbonyl)pyrrolidine-2-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CN(C(=O)[C@@H]1CCCN1C(=O)C1CCCCC1)C2
InChIInChI=1S/C19H26N4O3/c1-12-20-15-11-22(10-14(15)17(24)21-12)19(26)16-8-5-9-23(16)18(25)13-6-3-2-4-7-13/h13,16H,2-11H2,1H3,(H,20,21,24)/t16-/m0/s1
InChIKeyMGNBWFDAOLIQRQ-INIZCTEOSA-N
MW358.44 g/mol
LogP1.49
Rot. Bonds2

About 6-[(2S)-1-(cyclohexanecarbonyl)pyrrolidine-2-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one

6-[(2S)-1-(cyclohexanecarbonyl)pyrrolidine-2-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 136988378) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is 6-[(2S)-1-(cyclohexanecarbonyl)pyrrolidine-2-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(2S)-1-(cyclohexanecarbonyl)pyrrolidine-2-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
PubChem CID136988378
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name6-[(2S)-1-(cyclohexanecarbonyl)pyrrolidine-2-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CN(C(=O)[C@@H]1CCCN1C(=O)C1CCCCC1)C2
InChIInChI=1S/C19H26N4O3/c1-12-20-15-11-22(10-14(15)17(24)21-12)19(26)16-8-5-9-23(16)18(25)13-6-3-2-4-7-13/h13,16H,2-11H2,1H3,(H,20,21,24)/t16-/m0/s1
InChIKeyMGNBWFDAOLIQRQ-INIZCTEOSA-N
XLogP1.49
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-{3-[(2,3-dimethyl-4-oxo-3,4,5,7-tetrahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-1-piperidinyl}acetamide
CID 70756625
2-methyl-6-[3-(1-methyl-3-piperidinyl)propanoyl]-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
CID 136216733
2,3-dimethyl-6-{[(3R*,5R*)-5-(pyrrolidin-1-ylcarbonyl)piperidin-3-yl]carbonyl}-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
CID 72871662
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
2,3-dimethyl-6-[3-(1-methyl-3-piperidinyl)propanoyl]-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
CID 72911102
N-butyl-2-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)cyclohexane-1-carboxamide
CID 78084131
2-[(3R)-3-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)piperidin-1-yl]acetamide
CID 97138768
2-[(3S)-3-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)piperidin-1-yl]acetamide
CID 97138769
2,3-dimethyl-6-[3-[(3S)-1-methylpiperidin-3-yl]propanoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one
CID 97203694
2,3-dimethyl-6-[3-[(3R)-1-methylpiperidin-3-yl]propanoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one
CID 97203695
(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
6-[(1-isopropyl-3-piperidinyl)carbonyl]-2-methyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
CID 136217041

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-1-(cyclohexanecarbonyl)pyrrolidine-2-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(2S)-1-(cyclohexanecarbonyl)pyrrolidine-2-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one (CID 136988378) is 6-[(2S)-1-(cyclohexanecarbonyl)pyrrolidine-2-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(2S)-1-(cyclohexanecarbonyl)pyrrolidine-2-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(2S)-1-(cyclohexanecarbonyl)pyrrolidine-2-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one is Cc1nc2c(c(=O)[nH]1)CN(C(=O)[C@@H]1CCCN1C(=O)C1CCCCC1)C2.
What is the InChIKey of 6-[(2S)-1-(cyclohexanecarbonyl)pyrrolidine-2-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is MGNBWFDAOLIQRQ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-12-20-15-11-22(10-14(15)17(24)21-12)19(26)16-8-5-9-23(16)18(25)13-6-3-2-4-7-13/h13,16H,2-11H2,1H3,(H,20,21,24)/t16-/m0/s1.
What are the key properties of 6-[(2S)-1-(cyclohexanecarbonyl)pyrrolidine-2-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one?
6-[(2S)-1-(cyclohexanecarbonyl)pyrrolidine-2-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 358.44 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-1-(cyclohexanecarbonyl)pyrrolidine-2-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136988378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).