(3aS,6aR)-5-(2-methyl-5-propylpyrimidin-4-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid

C15H20N4O3 — CID 70759483

IUPAC(3aS,6aR)-5-(2-methyl-5-propylpyrimidin-4-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
SMILESCCCc1cnc(C)nc1N1C[C@H]2C(=O)NC[C@@]2(C(=O)O)C1
InChIInChI=1S/C15H20N4O3/c1-3-4-10-5-16-9(2)18-12(10)19-6-11-13(20)17-7-15(11,8-19)14(21)22/h5,11H,3-4,6-8H2,1-2H3,(H,17,20)(H,21,22)/t11-,15+/m0/s1
InChIKeyKYWMHGYDIORCHL-XHDPSFHLSA-N
MW304.35 g/mol
LogP0.37
Rot. Bonds4

About (3aS,6aR)-5-(2-methyl-5-propylpyrimidin-4-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid

(3aS,6aR)-5-(2-methyl-5-propylpyrimidin-4-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid (PubChem CID 70759483) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is (3aS,6aR)-5-(2-methyl-5-propylpyrimidin-4-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-5-(2-methyl-5-propylpyrimidin-4-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
PubChem CID70759483
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC Name(3aS,6aR)-5-(2-methyl-5-propylpyrimidin-4-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
SMILESCCCc1cnc(C)nc1N1C[C@H]2C(=O)NC[C@@]2(C(=O)O)C1
InChIInChI=1S/C15H20N4O3/c1-3-4-10-5-16-9(2)18-12(10)19-6-11-13(20)17-7-15(11,8-19)14(21)22/h5,11H,3-4,6-8H2,1-2H3,(H,17,20)(H,21,22)/t11-,15+/m0/s1
InChIKeyKYWMHGYDIORCHL-XHDPSFHLSA-N
XLogP0.37
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-5-(2-methyl-5-propylpyrimidin-4-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid with MolForge

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Related Compounds

(3aR*,6aR*)-2-cyclopentyl-5-(5-propyl-4-pyrimidinyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 133117500
(3aS,6aS)-2-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 56910356
(3aS*,6aS*)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1-oxo-2-propylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 133121821
(5S,9S)-7-(5-ethylpyrimidin-2-yl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155839814
(3aR*,6aR*)-2-(cyclopropylcarbonyl)-5-(2,5-dimethylpyrimidin-4-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 50952540
(3aR,6aR)-5-(cyclopropanecarbonyl)-2-[(2-ethylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50956540
(3aS*,6aS*)-2-(cyclopentylcarbonyl)-5-(5-isopropylpyrimidin-2-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72839373
methyl (3aS*,6aS*)-2-(5-ethyl-2-methylpyrimidin-4-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylate
CID 46990246
(3aS,6aS)-2-methyl-5-[2-(methylamino)pyrimidine-5-carbonyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50974914
(3aS*,6aS*)-2-allyl-5-{[2-(isopropylamino)pyrimidin-5-yl]methyl}-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 56882035
(3aS*,6aS*)-2-allyl-5-{[2-(ethylamino)pyrimidin-5-yl]methyl}-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 56904438
(3aS*,6aS*)-2-(cyclopropylmethyl)-5-{[2-(ethylamino)pyrimidin-5-yl]methyl}-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 56914445

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(2-methyl-5-propylpyrimidin-4-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
The IUPAC name of (3aS,6aR)-5-(2-methyl-5-propylpyrimidin-4-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid (CID 70759483) is (3aS,6aR)-5-(2-methyl-5-propylpyrimidin-4-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-5-(2-methyl-5-propylpyrimidin-4-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-5-(2-methyl-5-propylpyrimidin-4-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid is CCCc1cnc(C)nc1N1C[C@H]2C(=O)NC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-5-(2-methyl-5-propylpyrimidin-4-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
The InChIKey is KYWMHGYDIORCHL-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H20N4O3/c1-3-4-10-5-16-9(2)18-12(10)19-6-11-13(20)17-7-15(11,8-19)14(21)22/h5,11H,3-4,6-8H2,1-2H3,(H,17,20)(H,21,22)/t11-,15+/m0/s1.
What are the key properties of (3aS,6aR)-5-(2-methyl-5-propylpyrimidin-4-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
(3aS,6aR)-5-(2-methyl-5-propylpyrimidin-4-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid has a molecular weight of 304.35 g/mol, XLogP of 0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(2-methyl-5-propylpyrimidin-4-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid is sourced from PubChem (CID 70759483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).