4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(propoxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid

C21H27ClN4O4 — CID 156767819

IUPAC4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(propoxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid
SMILESCCCOC[C@@H]1CCCN1c1ncc(C(=O)O)c(NCc2ccc(OC)c(Cl)c2)n1
InChIInChI=1S/C21H27ClN4O4/c1-3-9-30-13-15-5-4-8-26(15)21-24-12-16(20(27)28)19(25-21)23-11-14-6-7-18(29-2)17(22)10-14/h6-7,10,12,15H,3-5,8-9,11,13H2,1-2H3,(H,27,28)(H,23,24,25)/t15-/m0/s1
InChIKeyOLXDLJNQUCHDFK-HNNXBMFYSA-N
MW434.92 g/mol
LogP3.84
Rot. Bonds10

About 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(propoxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid

4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(propoxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 156767819) has the molecular formula C21H27ClN4O4 and a molecular weight of 434.92 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(propoxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(propoxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid
PubChem CID156767819
Molecular FormulaC21H27ClN4O4
Molecular Weight434.92 g/mol
Exact Mass434.17
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(propoxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid
SMILESCCCOC[C@@H]1CCCN1c1ncc(C(=O)O)c(NCc2ccc(OC)c(Cl)c2)n1
InChIInChI=1S/C21H27ClN4O4/c1-3-9-30-13-15-5-4-8-26(15)21-24-12-16(20(27)28)19(25-21)23-11-14-6-7-18(29-2)17(22)10-14/h6-7,10,12,15H,3-5,8-9,11,13H2,1-2H3,(H,27,28)(H,23,24,25)/t15-/m0/s1
InChIKeyOLXDLJNQUCHDFK-HNNXBMFYSA-N
XLogP3.84
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(propoxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid 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-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(propoxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(propoxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid (CID 156767819) is 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(propoxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(propoxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(propoxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid is CCCOC[C@@H]1CCCN1c1ncc(C(=O)O)c(NCc2ccc(OC)c(Cl)c2)n1.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(propoxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid?
The InChIKey is OLXDLJNQUCHDFK-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H27ClN4O4/c1-3-9-30-13-15-5-4-8-26(15)21-24-12-16(20(27)28)19(25-21)23-11-14-6-7-18(29-2)17(22)10-14/h6-7,10,12,15H,3-5,8-9,11,13H2,1-2H3,(H,27,28)(H,23,24,25)/t15-/m0/s1.
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(propoxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid?
4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(propoxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 434.92 g/mol, XLogP of 3.84, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(propoxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 156767819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).