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

C16H19N5OS — CID 124912786

IUPAC(3aS,6aR)-2-(5-methylpyrimidin-2-yl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCc1cnc(N2C[C@@H]3CN(Cc4csc(C)n4)C(=O)[C@@H]3C2)nc1
InChIInChI=1S/C16H19N5OS/c1-10-3-17-16(18-4-10)21-6-12-5-20(15(22)14(12)8-21)7-13-9-23-11(2)19-13/h3-4,9,12,14H,5-8H2,1-2H3/t12-,14+/m0/s1
InChIKeyHMLHLLGYRZTTET-GXTWGEPZSA-N
MW329.43 g/mol
LogP1.64
Rot. Bonds3

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

(3aS,6aR)-2-(5-methylpyrimidin-2-yl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 124912786) has the molecular formula C16H19N5OS and a molecular weight of 329.43 g/mol. Its IUPAC name is (3aS,6aR)-2-(5-methylpyrimidin-2-yl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aS,6aR)-2-(5-methylpyrimidin-2-yl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID124912786
Molecular FormulaC16H19N5OS
Molecular Weight329.43 g/mol
Exact Mass329.13
IUPAC Name(3aS,6aR)-2-(5-methylpyrimidin-2-yl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCc1cnc(N2C[C@@H]3CN(Cc4csc(C)n4)C(=O)[C@@H]3C2)nc1
InChIInChI=1S/C16H19N5OS/c1-10-3-17-16(18-4-10)21-6-12-5-20(15(22)14(12)8-21)7-13-9-23-11(2)19-13/h3-4,9,12,14H,5-8H2,1-2H3/t12-,14+/m0/s1
InChIKeyHMLHLLGYRZTTET-GXTWGEPZSA-N
XLogP1.64
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3aR,6aS)-2-[(4-methoxyphenyl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124804804
(3aS,6aS)-2-(1-methylpyrazole-4-carbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124816169
(3aS,6aS)-2-(2-methylfuran-3-carbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124805538
(3aR,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 171694884
(3aR,6aR)-2-[4-(methoxymethyl)benzoyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 131691254
(3aR,7aR)-1-(5-methylpyrimidin-2-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460870
3-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-2,5-dione
CID 64966457
(3aR,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124805064
3-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-2,5-dione
CID 64966350
(4R)-4-(2-methylpropyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-one
CID 97273176
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-3-one
CID 118743886
4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-2-methyl-1,3-thiazole;hydrochloride
CID 120661028

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(5-methylpyrimidin-2-yl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aS,6aR)-2-(5-methylpyrimidin-2-yl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 124912786) is (3aS,6aR)-2-(5-methylpyrimidin-2-yl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aS,6aR)-2-(5-methylpyrimidin-2-yl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aS,6aR)-2-(5-methylpyrimidin-2-yl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is Cc1cnc(N2C[C@@H]3CN(Cc4csc(C)n4)C(=O)[C@@H]3C2)nc1.
What is the InChIKey of (3aS,6aR)-2-(5-methylpyrimidin-2-yl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is HMLHLLGYRZTTET-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H19N5OS/c1-10-3-17-16(18-4-10)21-6-12-5-20(15(22)14(12)8-21)7-13-9-23-11(2)19-13/h3-4,9,12,14H,5-8H2,1-2H3/t12-,14+/m0/s1.
What are the key properties of (3aS,6aR)-2-(5-methylpyrimidin-2-yl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aS,6aR)-2-(5-methylpyrimidin-2-yl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 329.43 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(5-methylpyrimidin-2-yl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 124912786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).