6-(benzylamino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide

C22H23N5O — CID 109346582

IUPAC6-(benzylamino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
SMILESO=C(Nc1ccc(N2CCCC2)cc1)c1cc(NCc2ccccc2)ncn1
InChIInChI=1S/C22H23N5O/c28-22(26-18-8-10-19(11-9-18)27-12-4-5-13-27)20-14-21(25-16-24-20)23-15-17-6-2-1-3-7-17/h1-3,6-11,14,16H,4-5,12-13,15H2,(H,26,28)(H,23,24,25)
InChIKeyLNZZDAPMZMGMJV-UHFFFAOYSA-N
MW373.46 g/mol
LogP3.94
Rot. Bonds6

About 6-(benzylamino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide

6-(benzylamino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide (PubChem CID 109346582) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is 6-(benzylamino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(benzylamino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
PubChem CID109346582
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC Name6-(benzylamino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
SMILESO=C(Nc1ccc(N2CCCC2)cc1)c1cc(NCc2ccccc2)ncn1
InChIInChI=1S/C22H23N5O/c28-22(26-18-8-10-19(11-9-18)27-12-4-5-13-27)20-14-21(25-16-24-20)23-15-17-6-2-1-3-7-17/h1-3,6-11,14,16H,4-5,12-13,15H2,(H,26,28)(H,23,24,25)
InChIKeyLNZZDAPMZMGMJV-UHFFFAOYSA-N
XLogP3.94
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.94
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-phenyl-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109355856
6-anilino-N-(4-piperidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 109355759
6-(benzylamino)-N-(4-pyrrolidin-1-ylphenyl)pyridazine-3-carboxamide
CID 109117802
N-phenyl-6-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109350174
6-[(4-chlorophenyl)methylamino]-N-phenylpyrimidine-4-carboxamide
CID 109348697
6-(benzylamino)-N-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide
CID 109346565
6-(benzylamino)-N-(2-chlorophenyl)pyrimidine-4-carboxamide
CID 109346545
6-(benzylamino)-N-(4-bromo-3-methylphenyl)pyrimidine-4-carboxamide
CID 109346592
5-(pyridin-4-ylmethylamino)-N-(4-pyrrolidin-1-ylphenyl)pyrazine-2-carboxamide
CID 109283745
6-(2,3-dimethylanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 109357187
N-(4-cyanophenyl)-6-(4-piperidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109359625
N-(4-piperidin-1-ylphenyl)-5-(pyridin-4-ylmethylamino)pyrazine-2-carboxamide
CID 109283746

Frequently Asked Questions

What is the IUPAC name of 6-(benzylamino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide?
The IUPAC name of 6-(benzylamino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide (CID 109346582) is 6-(benzylamino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(benzylamino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-(benzylamino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide is O=C(Nc1ccc(N2CCCC2)cc1)c1cc(NCc2ccccc2)ncn1.
What is the InChIKey of 6-(benzylamino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide?
The InChIKey is LNZZDAPMZMGMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O/c28-22(26-18-8-10-19(11-9-18)27-12-4-5-13-27)20-14-21(25-16-24-20)23-15-17-6-2-1-3-7-17/h1-3,6-11,14,16H,4-5,12-13,15H2,(H,26,28)(H,23,24,25).
What are the key properties of 6-(benzylamino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide?
6-(benzylamino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide has a molecular weight of 373.46 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzylamino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109346582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).