4-[(3R)-3-aminopyrrolidin-1-yl]-N-[(2-ethoxyphenyl)methyl]-N,5,6-trimethylpyrimidine-2-carboxamide

C21H29N5O2 — CID 154793812

IUPAC4-[(3R)-3-aminopyrrolidin-1-yl]-N-[(2-ethoxyphenyl)methyl]-N,5,6-trimethylpyrimidine-2-carboxamide
SMILESCCOc1ccccc1CN(C)C(=O)c1nc(C)c(C)c(N2CC[C@@H](N)C2)n1
InChIInChI=1S/C21H29N5O2/c1-5-28-18-9-7-6-8-16(18)12-25(4)21(27)19-23-15(3)14(2)20(24-19)26-11-10-17(22)13-26/h6-9,17H,5,10-13,22H2,1-4H3/t17-/m1/s1
InChIKeyMLOCWPKDBXUYDH-QGZVFWFLSA-N
MW383.50 g/mol
LogP2.30
Rot. Bonds6

About 4-[(3R)-3-aminopyrrolidin-1-yl]-N-[(2-ethoxyphenyl)methyl]-N,5,6-trimethylpyrimidine-2-carboxamide

4-[(3R)-3-aminopyrrolidin-1-yl]-N-[(2-ethoxyphenyl)methyl]-N,5,6-trimethylpyrimidine-2-carboxamide (PubChem CID 154793812) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 4-[(3R)-3-aminopyrrolidin-1-yl]-N-[(2-ethoxyphenyl)methyl]-N,5,6-trimethylpyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-[(3R)-3-aminopyrrolidin-1-yl]-N-[(2-ethoxyphenyl)methyl]-N,5,6-trimethylpyrimidine-2-carboxamide
PubChem CID154793812
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name4-[(3R)-3-aminopyrrolidin-1-yl]-N-[(2-ethoxyphenyl)methyl]-N,5,6-trimethylpyrimidine-2-carboxamide
SMILESCCOc1ccccc1CN(C)C(=O)c1nc(C)c(C)c(N2CC[C@@H](N)C2)n1
InChIInChI=1S/C21H29N5O2/c1-5-28-18-9-7-6-8-16(18)12-25(4)21(27)19-23-15(3)14(2)20(24-19)26-11-10-17(22)13-26/h6-9,17H,5,10-13,22H2,1-4H3/t17-/m1/s1
InChIKeyMLOCWPKDBXUYDH-QGZVFWFLSA-N
XLogP2.30
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(3R)-3-aminopyrrolidin-1-yl]-N-[(2-ethoxyphenyl)methyl]-N,5,6-trimethylpyrimidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-aminopyrrolidin-1-yl]-N-[(2-ethoxyphenyl)methyl]-N,5,6-trimethylpyrimidine-2-carboxamide?
The IUPAC name of 4-[(3R)-3-aminopyrrolidin-1-yl]-N-[(2-ethoxyphenyl)methyl]-N,5,6-trimethylpyrimidine-2-carboxamide (CID 154793812) is 4-[(3R)-3-aminopyrrolidin-1-yl]-N-[(2-ethoxyphenyl)methyl]-N,5,6-trimethylpyrimidine-2-carboxamide.
What is the SMILES notation for 4-[(3R)-3-aminopyrrolidin-1-yl]-N-[(2-ethoxyphenyl)methyl]-N,5,6-trimethylpyrimidine-2-carboxamide?
The canonical SMILES for 4-[(3R)-3-aminopyrrolidin-1-yl]-N-[(2-ethoxyphenyl)methyl]-N,5,6-trimethylpyrimidine-2-carboxamide is CCOc1ccccc1CN(C)C(=O)c1nc(C)c(C)c(N2CC[C@@H](N)C2)n1.
What is the InChIKey of 4-[(3R)-3-aminopyrrolidin-1-yl]-N-[(2-ethoxyphenyl)methyl]-N,5,6-trimethylpyrimidine-2-carboxamide?
The InChIKey is MLOCWPKDBXUYDH-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-5-28-18-9-7-6-8-16(18)12-25(4)21(27)19-23-15(3)14(2)20(24-19)26-11-10-17(22)13-26/h6-9,17H,5,10-13,22H2,1-4H3/t17-/m1/s1.
What are the key properties of 4-[(3R)-3-aminopyrrolidin-1-yl]-N-[(2-ethoxyphenyl)methyl]-N,5,6-trimethylpyrimidine-2-carboxamide?
4-[(3R)-3-aminopyrrolidin-1-yl]-N-[(2-ethoxyphenyl)methyl]-N,5,6-trimethylpyrimidine-2-carboxamide has a molecular weight of 383.50 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-aminopyrrolidin-1-yl]-N-[(2-ethoxyphenyl)methyl]-N,5,6-trimethylpyrimidine-2-carboxamide is sourced from PubChem (CID 154793812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).