(3aS,6aS)-2-methyl-5-[2-(methylamino)pyrimidine-5-carbonyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C14H19N5O3 — CID 50974914

IUPAC(3aS,6aS)-2-methyl-5-[2-(methylamino)pyrimidine-5-carbonyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCNc1ncc(C(=O)N2C[C@@H]3CN(C)C[C@]3(C(=O)O)C2)cn1
InChIInChI=1S/C14H19N5O3/c1-15-13-16-3-9(4-17-13)11(20)19-6-10-5-18(2)7-14(10,8-19)12(21)22/h3-4,10H,5-8H2,1-2H3,(H,21,22)(H,15,16,17)/t10-,14-/m0/s1
InChIKeyOGFSQELDUNWIQV-HZMBPMFUSA-N
MW305.34 g/mol
LogP-0.39
Rot. Bonds3

About (3aS,6aS)-2-methyl-5-[2-(methylamino)pyrimidine-5-carbonyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-2-methyl-5-[2-(methylamino)pyrimidine-5-carbonyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 50974914) has the molecular formula C14H19N5O3 and a molecular weight of 305.34 g/mol. Its IUPAC name is (3aS,6aS)-2-methyl-5-[2-(methylamino)pyrimidine-5-carbonyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-2-methyl-5-[2-(methylamino)pyrimidine-5-carbonyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID50974914
Molecular FormulaC14H19N5O3
Molecular Weight305.34 g/mol
Exact Mass305.15
IUPAC Name(3aS,6aS)-2-methyl-5-[2-(methylamino)pyrimidine-5-carbonyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCNc1ncc(C(=O)N2C[C@@H]3CN(C)C[C@]3(C(=O)O)C2)cn1
InChIInChI=1S/C14H19N5O3/c1-15-13-16-3-9(4-17-13)11(20)19-6-10-5-18(2)7-14(10,8-19)12(21)22/h3-4,10H,5-8H2,1-2H3,(H,21,22)(H,15,16,17)/t10-,14-/m0/s1
InChIKeyOGFSQELDUNWIQV-HZMBPMFUSA-N
XLogP-0.39
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aS,6aS)-2-methyl-5-[2-(methylamino)pyrimidine-5-carbonyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-methyl-5-[2-(methylamino)pyrimidine-5-carbonyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (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) is (3aS,6aS)-2-methyl-5-[2-(methylamino)pyrimidine-5-carbonyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-2-methyl-5-[2-(methylamino)pyrimidine-5-carbonyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-2-methyl-5-[2-(methylamino)pyrimidine-5-carbonyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CNc1ncc(C(=O)N2C[C@@H]3CN(C)C[C@]3(C(=O)O)C2)cn1.
What is the InChIKey of (3aS,6aS)-2-methyl-5-[2-(methylamino)pyrimidine-5-carbonyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is OGFSQELDUNWIQV-HZMBPMFUSA-N. The full InChI is InChI=1S/C14H19N5O3/c1-15-13-16-3-9(4-17-13)11(20)19-6-10-5-18(2)7-14(10,8-19)12(21)22/h3-4,10H,5-8H2,1-2H3,(H,21,22)(H,15,16,17)/t10-,14-/m0/s1.
What are the key properties of (3aS,6aS)-2-methyl-5-[2-(methylamino)pyrimidine-5-carbonyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-2-methyl-5-[2-(methylamino)pyrimidine-5-carbonyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 305.34 g/mol, XLogP of -0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-methyl-5-[2-(methylamino)pyrimidine-5-carbonyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 50974914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).