N-(4-cyanophenyl)-6-(3-phenylpropylamino)pyrimidine-4-carboxamide

C21H19N5O — CID 109353572

IUPACN-(4-cyanophenyl)-6-(3-phenylpropylamino)pyrimidine-4-carboxamide
SMILESN#Cc1ccc(NC(=O)c2cc(NCCCc3ccccc3)ncn2)cc1
InChIInChI=1S/C21H19N5O/c22-14-17-8-10-18(11-9-17)26-21(27)19-13-20(25-15-24-19)23-12-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11,13,15H,4,7,12H2,(H,26,27)(H,23,24,25)
InChIKeyQRKYWEUIVMUNTA-UHFFFAOYSA-N
MW357.42 g/mol
LogP3.65
Rot. Bonds7

About N-(4-cyanophenyl)-6-(3-phenylpropylamino)pyrimidine-4-carboxamide

N-(4-cyanophenyl)-6-(3-phenylpropylamino)pyrimidine-4-carboxamide (PubChem CID 109353572) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is N-(4-cyanophenyl)-6-(3-phenylpropylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-6-(3-phenylpropylamino)pyrimidine-4-carboxamide
PubChem CID109353572
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC NameN-(4-cyanophenyl)-6-(3-phenylpropylamino)pyrimidine-4-carboxamide
SMILESN#Cc1ccc(NC(=O)c2cc(NCCCc3ccccc3)ncn2)cc1
InChIInChI=1S/C21H19N5O/c22-14-17-8-10-18(11-9-17)26-21(27)19-13-20(25-15-24-19)23-12-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11,13,15H,4,7,12H2,(H,26,27)(H,23,24,25)
InChIKeyQRKYWEUIVMUNTA-UHFFFAOYSA-N
XLogP3.65
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluorophenyl)-6-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109353538
N-(4-cyanophenyl)-6-(3-methoxypropylamino)pyrimidine-4-carboxamide
CID 109343279
N-(4-cyanophenyl)-6-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109347135
6-(benzylamino)-N-(3-cyanophenyl)pyrimidine-4-carboxamide
CID 109346612
N-(2,4-dimethylphenyl)-6-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109353528
N-(2,3-dimethylphenyl)-6-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109353533
6-(3-phenylpropylamino)-N-(2-propan-2-yloxyphenyl)pyrimidine-4-carboxamide
CID 109353551
N-(3-cyanophenyl)-6-[2-(4-fluorophenyl)ethylamino]pyrimidine-4-carboxamide
CID 109351078
N-[(4-chlorophenyl)methyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109348771
N-(3-cyanophenyl)-6-(3-phenylpropylamino)pyridazine-3-carboxamide
CID 109124566
N-[2-(3-chlorophenyl)ethyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109353519
N-[(2-chlorophenyl)methyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109348601

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-6-(3-phenylpropylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-(4-cyanophenyl)-6-(3-phenylpropylamino)pyrimidine-4-carboxamide (CID 109353572) is N-(4-cyanophenyl)-6-(3-phenylpropylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(4-cyanophenyl)-6-(3-phenylpropylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(4-cyanophenyl)-6-(3-phenylpropylamino)pyrimidine-4-carboxamide is N#Cc1ccc(NC(=O)c2cc(NCCCc3ccccc3)ncn2)cc1.
What is the InChIKey of N-(4-cyanophenyl)-6-(3-phenylpropylamino)pyrimidine-4-carboxamide?
The InChIKey is QRKYWEUIVMUNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O/c22-14-17-8-10-18(11-9-17)26-21(27)19-13-20(25-15-24-19)23-12-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11,13,15H,4,7,12H2,(H,26,27)(H,23,24,25).
What are the key properties of N-(4-cyanophenyl)-6-(3-phenylpropylamino)pyrimidine-4-carboxamide?
N-(4-cyanophenyl)-6-(3-phenylpropylamino)pyrimidine-4-carboxamide has a molecular weight of 357.42 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-6-(3-phenylpropylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109353572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).