2-[(3aR,4S,6aS)-4-(2-methylphenyl)-5-(2-methylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid

C21H24N4O3 — CID 171913047

IUPAC2-[(3aR,4S,6aS)-4-(2-methylphenyl)-5-(2-methylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid
SMILESCc1ncc(C(=O)N2C[C@@H]3CN(CC(=O)O)C[C@@H]3[C@H]2c2ccccc2C)cn1
InChIInChI=1S/C21H24N4O3/c1-13-5-3-4-6-17(13)20-18-11-24(12-19(26)27)9-16(18)10-25(20)21(28)15-7-22-14(2)23-8-15/h3-8,16,18,20H,9-12H2,1-2H3,(H,26,27)/t16-,18-,20+/m0/s1
InChIKeyPCKYAMHVHSERFT-XKGZKEIXSA-N
MW380.45 g/mol
LogP1.92
Rot. Bonds4

About 2-[(3aR,4S,6aS)-4-(2-methylphenyl)-5-(2-methylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid

2-[(3aR,4S,6aS)-4-(2-methylphenyl)-5-(2-methylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid (PubChem CID 171913047) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 2-[(3aR,4S,6aS)-4-(2-methylphenyl)-5-(2-methylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(3aR,4S,6aS)-4-(2-methylphenyl)-5-(2-methylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid
PubChem CID171913047
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name2-[(3aR,4S,6aS)-4-(2-methylphenyl)-5-(2-methylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid
SMILESCc1ncc(C(=O)N2C[C@@H]3CN(CC(=O)O)C[C@@H]3[C@H]2c2ccccc2C)cn1
InChIInChI=1S/C21H24N4O3/c1-13-5-3-4-6-17(13)20-18-11-24(12-19(26)27)9-16(18)10-25(20)21(28)15-7-22-14(2)23-8-15/h3-8,16,18,20H,9-12H2,1-2H3,(H,26,27)/t16-,18-,20+/m0/s1
InChIKeyPCKYAMHVHSERFT-XKGZKEIXSA-N
XLogP1.92
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3aR,4S,6aS)-4-(2-methylphenyl)-5-(2-methylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid with MolForge

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Related Compounds

N-(1-benzylpyrrolidin-3-yl)-2-ethyl-N-methylpyrimidine-5-carboxamide
CID 50965992
Methyl 2-[[2-[2-(3-fluorophenyl)pyrrolidin-1-yl]pyrimidine-5-carbonyl]amino]propanoate
CID 156774240
2-(2-Fluoro-6-pyrimidin-2-ylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 175793723
2-[[2-[2-(3-Fluorophenyl)pyrrolidin-1-yl]pyrimidine-5-carbonyl]amino]propanoic acid
CID 176033677
2-Ethyl-5-{[3-(2-fluorophenyl)-1-pyrrolidinyl]carbonyl}pyrimidine
CID 72843196
2-Ethyl-5-{[2-(4-fluorophenyl)-1-pyrrolidinyl]carbonyl}pyrimidine
CID 72863003
(2-ethylpyrimidin-5-yl)-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone
CID 97187907
(2-ethylpyrimidin-5-yl)-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone
CID 97187908
(2-ethylpyrimidin-5-yl)-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 97192295
(2-ethylpyrimidin-5-yl)-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 97192296
2-[2-Phenylethyl-[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]acetic acid
CID 121912689
2-[Benzyl-[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]propanoic acid
CID 121947271

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,4S,6aS)-4-(2-methylphenyl)-5-(2-methylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid?
The IUPAC name of 2-[(3aR,4S,6aS)-4-(2-methylphenyl)-5-(2-methylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid (CID 171913047) is 2-[(3aR,4S,6aS)-4-(2-methylphenyl)-5-(2-methylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid.
What is the SMILES notation for 2-[(3aR,4S,6aS)-4-(2-methylphenyl)-5-(2-methylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid?
The canonical SMILES for 2-[(3aR,4S,6aS)-4-(2-methylphenyl)-5-(2-methylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid is Cc1ncc(C(=O)N2C[C@@H]3CN(CC(=O)O)C[C@@H]3[C@H]2c2ccccc2C)cn1.
What is the InChIKey of 2-[(3aR,4S,6aS)-4-(2-methylphenyl)-5-(2-methylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid?
The InChIKey is PCKYAMHVHSERFT-XKGZKEIXSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-13-5-3-4-6-17(13)20-18-11-24(12-19(26)27)9-16(18)10-25(20)21(28)15-7-22-14(2)23-8-15/h3-8,16,18,20H,9-12H2,1-2H3,(H,26,27)/t16-,18-,20+/m0/s1.
What are the key properties of 2-[(3aR,4S,6aS)-4-(2-methylphenyl)-5-(2-methylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid?
2-[(3aR,4S,6aS)-4-(2-methylphenyl)-5-(2-methylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid has a molecular weight of 380.45 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,4S,6aS)-4-(2-methylphenyl)-5-(2-methylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid is sourced from PubChem (CID 171913047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).