(3aS,6aS)-4-benzyl-1-(4,6-dimethylpyrimidin-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

C19H22N4O — CID 131685795

IUPAC(3aS,6aS)-4-benzyl-1-(4,6-dimethylpyrimidin-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCc1cc(C)nc(N2CC[C@H]3[C@@H]2CC(=O)N3Cc2ccccc2)n1
InChIInChI=1S/C19H22N4O/c1-13-10-14(2)21-19(20-13)22-9-8-16-17(22)11-18(24)23(16)12-15-6-4-3-5-7-15/h3-7,10,16-17H,8-9,11-12H2,1-2H3/t16-,17-/m0/s1
InChIKeyVMVXELWQSFTPDI-IRXDYDNUSA-N
MW322.41 g/mol
LogP2.47
Rot. Bonds3

About (3aS,6aS)-4-benzyl-1-(4,6-dimethylpyrimidin-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

(3aS,6aS)-4-benzyl-1-(4,6-dimethylpyrimidin-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 131685795) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is (3aS,6aS)-4-benzyl-1-(4,6-dimethylpyrimidin-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aS,6aS)-4-benzyl-1-(4,6-dimethylpyrimidin-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID131685795
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC Name(3aS,6aS)-4-benzyl-1-(4,6-dimethylpyrimidin-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCc1cc(C)nc(N2CC[C@H]3[C@@H]2CC(=O)N3Cc2ccccc2)n1
InChIInChI=1S/C19H22N4O/c1-13-10-14(2)21-19(20-13)22-9-8-16-17(22)11-18(24)23(16)12-15-6-4-3-5-7-15/h3-7,10,16-17H,8-9,11-12H2,1-2H3/t16-,17-/m0/s1
InChIKeyVMVXELWQSFTPDI-IRXDYDNUSA-N
XLogP2.47
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,6aS)-4-benzyl-1-(4,6-dimethylpyrimidin-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one with MolForge

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Related Compounds

(3aR,6aS)-1-benzyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97458755
4-benzyl-1-(4,6-dimethylpyrimidin-2-yl)-3-ethyl-1,4-diazepan-5-one
CID 56863961
(3aS,6aS)-4-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685698
(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-4-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124798079
(3aR,6aS)-1-(6-methylpyridine-2-carbonyl)-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124813072
2-(2-benzylpyrrolidin-1-yl)-4,6-dimethylpyrimidine
CID 78848726
(3aS,6aS)-4-benzyl-1-[(2,3-difluorophenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685444
2,4-dibenzyl-2,4-diazabicyclo[3.2.0]heptan-3-one
CID 86091539
(3aS,6aS)-1-[(4-methoxyphenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97377137
(3aS,6aS)-1-[(1-ethylpyrazol-4-yl)methyl]-4-[(4-methylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 155875295
1-cyclopropylsulfonyl-4-[(6-methyl-2-pyridinyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 134690004
(3aR,6aS)-1-[(3-fluorophenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97458763

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-4-benzyl-1-(4,6-dimethylpyrimidin-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aS,6aS)-4-benzyl-1-(4,6-dimethylpyrimidin-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 131685795) is (3aS,6aS)-4-benzyl-1-(4,6-dimethylpyrimidin-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aS,6aS)-4-benzyl-1-(4,6-dimethylpyrimidin-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aS,6aS)-4-benzyl-1-(4,6-dimethylpyrimidin-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is Cc1cc(C)nc(N2CC[C@H]3[C@@H]2CC(=O)N3Cc2ccccc2)n1.
What is the InChIKey of (3aS,6aS)-4-benzyl-1-(4,6-dimethylpyrimidin-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is VMVXELWQSFTPDI-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H22N4O/c1-13-10-14(2)21-19(20-13)22-9-8-16-17(22)11-18(24)23(16)12-15-6-4-3-5-7-15/h3-7,10,16-17H,8-9,11-12H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of (3aS,6aS)-4-benzyl-1-(4,6-dimethylpyrimidin-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aS,6aS)-4-benzyl-1-(4,6-dimethylpyrimidin-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 322.41 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-4-benzyl-1-(4,6-dimethylpyrimidin-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 131685795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).