(3aR,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

C16H18N4OS — CID 97376749

IUPAC(3aR,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCc1ccc(CN2C[C@H]3CN(c4cncnc4)C(=O)[C@H]3C2)s1
InChIInChI=1S/C16H18N4OS/c1-11-2-3-14(22-11)8-19-6-12-7-20(16(21)15(12)9-19)13-4-17-10-18-5-13/h2-5,10,12,15H,6-9H2,1H3/t12-,15-/m0/s1
InChIKeyGNUBXOJMTOFERQ-WFASDCNBSA-N
MW314.41 g/mol
LogP1.94
Rot. Bonds3

About (3aR,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

(3aR,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 97376749) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is (3aR,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aR,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID97376749
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name(3aR,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCc1ccc(CN2C[C@H]3CN(c4cncnc4)C(=O)[C@H]3C2)s1
InChIInChI=1S/C16H18N4OS/c1-11-2-3-14(22-11)8-19-6-12-7-20(16(21)15(12)9-19)13-4-17-10-18-5-13/h2-5,10,12,15H,6-9H2,1H3/t12-,15-/m0/s1
InChIKeyGNUBXOJMTOFERQ-WFASDCNBSA-N
XLogP1.94
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,6aR)-2-[(5-methylthiophen-2-yl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124812971
(3aR,6aR)-2-[(5-methylthiophen-2-yl)methyl]-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124818082
(3aR,6aS)-5-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155838209
(3aS,6aR)-2-propyl-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124805078
(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127021736
(3aS,7aS)-2-[(6-methyl-2-pyridinyl)methyl]-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 124797364
2-(furan-2-ylmethyl)-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 134071488
(3aR,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127021897
(3aS,6aS)-N,N-dimethyl-4-oxo-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxamide
CID 125219808
2-[(5-methylthiophen-2-yl)methyl]-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid)
CID 118751137
(3aS,6aR)-2-pyridin-3-yl-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124792126
(3aR,6aS)-2-(cyclopropylmethyl)-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155861564

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aR,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 97376749) is (3aR,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aR,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aR,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is Cc1ccc(CN2C[C@H]3CN(c4cncnc4)C(=O)[C@H]3C2)s1.
What is the InChIKey of (3aR,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is GNUBXOJMTOFERQ-WFASDCNBSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-11-2-3-14(22-11)8-19-6-12-7-20(16(21)15(12)9-19)13-4-17-10-18-5-13/h2-5,10,12,15H,6-9H2,1H3/t12-,15-/m0/s1.
What are the key properties of (3aR,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aR,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 314.41 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 97376749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).