N-[(4-chlorophenyl)methyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide

C21H21ClN4O — CID 109348771

IUPACN-[(4-chlorophenyl)methyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1cc(NCCCc2ccccc2)ncn1
InChIInChI=1S/C21H21ClN4O/c22-18-10-8-17(9-11-18)14-24-21(27)19-13-20(26-15-25-19)23-12-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11,13,15H,4,7,12,14H2,(H,24,27)(H,23,25,26)
InChIKeyZPCDUMGMENHBEC-UHFFFAOYSA-N
MW380.88 g/mol
LogP4.10
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide

N-[(4-chlorophenyl)methyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide (PubChem CID 109348771) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide
PubChem CID109348771
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC NameN-[(4-chlorophenyl)methyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1cc(NCCCc2ccccc2)ncn1
InChIInChI=1S/C21H21ClN4O/c22-18-10-8-17(9-11-18)14-24-21(27)19-13-20(26-15-25-19)23-12-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11,13,15H,4,7,12,14H2,(H,24,27)(H,23,25,26)
InChIKeyZPCDUMGMENHBEC-UHFFFAOYSA-N
XLogP4.10
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(4-chlorophenyl)ethylamino]-N-(3-phenylpropyl)pyrimidine-4-carboxamide
CID 109352329
6-[2-(4-chlorophenyl)ethylamino]-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109350546
N-[(4-methoxyphenyl)methyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109349158
N-[(2-chlorophenyl)methyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109348601
N-[2-(3-chlorophenyl)ethyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109353519
N-[(4-chlorophenyl)methyl]-6-[(4-chlorophenyl)methylamino]pyrimidine-4-carboxamide
CID 109348666
6-[(2-chlorophenyl)methylamino]-N-(3-phenylpropyl)pyrimidine-4-carboxamide
CID 109348515
N-[(4-chlorophenyl)methyl]-6-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109347267
6-[2-(3-chlorophenyl)ethylamino]-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109348414
6-[2-(3-chlorophenyl)ethylamino]-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109350566
6-[2-(4-chlorophenyl)ethylamino]-N-propylpyrimidine-4-carboxamide
CID 109338491
6-[(4-chlorophenyl)methylamino]-N-phenylpyrimidine-4-carboxamide
CID 109348697

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide (CID 109348771) is N-[(4-chlorophenyl)methyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide is O=C(NCc1ccc(Cl)cc1)c1cc(NCCCc2ccccc2)ncn1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide?
The InChIKey is ZPCDUMGMENHBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O/c22-18-10-8-17(9-11-18)14-24-21(27)19-13-20(26-15-25-19)23-12-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11,13,15H,4,7,12,14H2,(H,24,27)(H,23,25,26).
What are the key properties of N-[(4-chlorophenyl)methyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide?
N-[(4-chlorophenyl)methyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide has a molecular weight of 380.88 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109348771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).