N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide

C22H28N4O3 — CID 92637888

About N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide

N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide (PubChem CID 92637888) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
• PubChem CID: 92637888
• Molecular Formula: C22H28N4O3
• Molecular Weight: 396.49 g/mol
• Exact Mass: 396.22
• IUPAC Name: N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
• SMILES: COc1cccc(CNC(=O)c2cnc([C@@H]3CCN(C(=O)C(C)C)C3)nc2C)c1
• InChI: InChI=1S/C22H28N4O3/c1-14(2)22(28)26-9-8-17(13-26)20-23-12-19(15(3)25-20)21(27)24-11-16-6-5-7-18(10-16)29-4/h5-7,10,12,14,17H,8-9,11,13H2,1-4H3,(H,24,27)/t17-/m1/s1
• InChIKey: GSPQSYIZUWZQCX-QGZVFWFLSA-N
• XLogP: 2.70
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.49
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide?

The IUPAC name of N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide (CID 92637888) is N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide?

The canonical SMILES for N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide is COc1cccc(CNC(=O)c2cnc([C@@H]3CCN(C(=O)C(C)C)C3)nc2C)c1.

What is the InChIKey of N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide?

The InChIKey is GSPQSYIZUWZQCX-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-14(2)22(28)26-9-8-17(13-26)20-23-12-19(15(3)25-20)21(27)24-11-16-6-5-7-18(10-16)29-4/h5-7,10,12,14,17H,8-9,11,13H2,1-4H3,(H,24,27)/t17-/m1/s1.

What are the key properties of N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide?

N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 92637888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).