formic acid;N-[[(2S,5R)-1-methyl-5-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]pyrimidine-4-carboxamide

C23H31N5O4 — CID 172911446

About formic acid;N-[[(2S,5R)-1-methyl-5-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]pyrimidine-4-carboxamide

formic acid;N-[[(2S,5R)-1-methyl-5-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]pyrimidine-4-carboxamide (PubChem CID 172911446) has the molecular formula C23H31N5O4 and a molecular weight of 441.53 g/mol. Its IUPAC name is formic acid;N-[[(2S,5R)-1-methyl-5-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: formic acid;N-[[(2S,5R)-1-methyl-5-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]pyrimidine-4-carboxamide
• PubChem CID: 172911446
• Molecular Formula: C23H31N5O4
• Molecular Weight: 441.53 g/mol
• Exact Mass: 441.24
• IUPAC Name: formic acid;N-[[(2S,5R)-1-methyl-5-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]pyrimidine-4-carboxamide
• SMILES: Cc1ccccc1CCNC(=O)C[C@H]1CC[C@@H](CNC(=O)c2ccncn2)N1C.O=CO
• InChI: InChI=1S/C22H29N5O2.CH2O2/c1-16-5-3-4-6-17(16)9-12-24-21(28)13-18-7-8-19(27(18)2)14-25-22(29)20-10-11-23-15-26-20;2-1-3/h3-6,10-11,15,18-19H,7-9,12-14H2,1-2H3,(H,24,28)(H,25,29);1H,(H,2,3)/t18-,19+;/m1./s1
• InChIKey: LKSVNRRWWKNIAR-VOMIJIAVSA-N
• XLogP: 1.43
• TPSA: 124.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.53
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of formic acid;N-[[(2S,5R)-1-methyl-5-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]pyrimidine-4-carboxamide?

The IUPAC name of formic acid;N-[[(2S,5R)-1-methyl-5-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]pyrimidine-4-carboxamide (CID 172911446) is formic acid;N-[[(2S,5R)-1-methyl-5-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]pyrimidine-4-carboxamide.

What is the SMILES notation for formic acid;N-[[(2S,5R)-1-methyl-5-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]pyrimidine-4-carboxamide?

The canonical SMILES for formic acid;N-[[(2S,5R)-1-methyl-5-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]pyrimidine-4-carboxamide is Cc1ccccc1CCNC(=O)C[C@H]1CC[C@@H](CNC(=O)c2ccncn2)N1C.O=CO.

What is the InChIKey of formic acid;N-[[(2S,5R)-1-methyl-5-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]pyrimidine-4-carboxamide?

The InChIKey is LKSVNRRWWKNIAR-VOMIJIAVSA-N. The full InChI is InChI=1S/C22H29N5O2.CH2O2/c1-16-5-3-4-6-17(16)9-12-24-21(28)13-18-7-8-19(27(18)2)14-25-22(29)20-10-11-23-15-26-20;2-1-3/h3-6,10-11,15,18-19H,7-9,12-14H2,1-2H3,(H,24,28)(H,25,29);1H,(H,2,3)/t18-,19+;/m1./s1.

What are the key properties of formic acid;N-[[(2S,5R)-1-methyl-5-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]pyrimidine-4-carboxamide?

formic acid;N-[[(2S,5R)-1-methyl-5-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]pyrimidine-4-carboxamide has a molecular weight of 441.53 g/mol, XLogP of 1.43, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;N-[[(2S,5R)-1-methyl-5-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 172911446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).