N-(3-chlorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide

C21H20ClN5O — CID 109268738

IUPACN-(3-chlorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)c1cnc(Nc2ccc(N3CCCC3)cc2)nc1
InChIInChI=1S/C21H20ClN5O/c22-16-4-3-5-18(12-16)25-20(28)15-13-23-21(24-14-15)26-17-6-8-19(9-7-17)27-10-1-2-11-27/h3-9,12-14H,1-2,10-11H2,(H,25,28)(H,23,24,26)
InChIKeyTTYBZSCBIOBHBQ-UHFFFAOYSA-N
MW393.88 g/mol
LogP4.73
Rot. Bonds5

About N-(3-chlorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide

N-(3-chlorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide (PubChem CID 109268738) has the molecular formula C21H20ClN5O and a molecular weight of 393.88 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
PubChem CID109268738
Molecular FormulaC21H20ClN5O
Molecular Weight393.88 g/mol
Exact Mass393.14
IUPAC NameN-(3-chlorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)c1cnc(Nc2ccc(N3CCCC3)cc2)nc1
InChIInChI=1S/C21H20ClN5O/c22-16-4-3-5-18(12-16)25-20(28)15-13-23-21(24-14-15)26-17-6-8-19(9-7-17)27-10-1-2-11-27/h3-9,12-14H,1-2,10-11H2,(H,25,28)(H,23,24,26)
InChIKeyTTYBZSCBIOBHBQ-UHFFFAOYSA-N
XLogP4.73
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(3-fluorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
CID 109270326
N-(3-chlorophenyl)-5-(4-pyrrolidin-1-ylanilino)pyridine-3-carboxamide
CID 109244496
2-(3-chloroanilino)-N-(3-chlorophenyl)pyrimidine-5-carboxamide
CID 109268705
2-(3-fluoroanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide
CID 109270317
N-(2-chlorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
CID 109268626
N-(3-chlorophenyl)-2-(2,6-dichloroanilino)pyrimidine-5-carboxamide
CID 109268750
N-(2,6-dimethylphenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
CID 109267034
N-(3-chlorophenyl)-2-(3,4-dichloroanilino)pyrimidine-5-carboxamide
CID 109268746
2-(3-chloroanilino)-N-(4-chlorophenyl)pyrimidine-5-carboxamide
CID 109268761
2-(4-tert-butylanilino)-N-(3-chlorophenyl)pyrimidine-5-carboxamide
CID 109268292
2-(3-chloroanilino)-N-(3,4-difluorophenyl)pyrimidine-5-carboxamide
CID 109268814
N-(3-chlorophenyl)-5-piperidin-1-ylpyridine-3-carboxamide
CID 109226552

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide (CID 109268738) is N-(3-chlorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide is O=C(Nc1cccc(Cl)c1)c1cnc(Nc2ccc(N3CCCC3)cc2)nc1.
What is the InChIKey of N-(3-chlorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide?
The InChIKey is TTYBZSCBIOBHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O/c22-16-4-3-5-18(12-16)25-20(28)15-13-23-21(24-14-15)26-17-6-8-19(9-7-17)27-10-1-2-11-27/h3-9,12-14H,1-2,10-11H2,(H,25,28)(H,23,24,26).
What are the key properties of N-(3-chlorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide?
N-(3-chlorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide has a molecular weight of 393.88 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 109268738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).