N-[(2-chlorophenyl)methyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide

C21H21ClN4O — CID 109348601

IUPACN-[(2-chlorophenyl)methyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide
SMILESO=C(NCc1ccccc1Cl)c1cc(NCCCc2ccccc2)ncn1
InChIInChI=1S/C21H21ClN4O/c22-18-11-5-4-10-17(18)14-24-21(27)19-13-20(26-15-25-19)23-12-6-9-16-7-2-1-3-8-16/h1-5,7-8,10-11,13,15H,6,9,12,14H2,(H,24,27)(H,23,25,26)
InChIKeyGCAFGTIQVTUCFO-UHFFFAOYSA-N
MW380.88 g/mol
LogP4.10
Rot. Bonds8

About N-[(2-chlorophenyl)methyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide

N-[(2-chlorophenyl)methyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide (PubChem CID 109348601) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide
PubChem CID109348601
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC NameN-[(2-chlorophenyl)methyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide
SMILESO=C(NCc1ccccc1Cl)c1cc(NCCCc2ccccc2)ncn1
InChIInChI=1S/C21H21ClN4O/c22-18-11-5-4-10-17(18)14-24-21(27)19-13-20(26-15-25-19)23-12-6-9-16-7-2-1-3-8-16/h1-5,7-8,10-11,13,15H,6,9,12,14H2,(H,24,27)(H,23,25,26)
InChIKeyGCAFGTIQVTUCFO-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-chlorophenyl)methylamino]-N-(3-phenylpropyl)pyrimidine-4-carboxamide
CID 109348515
N-[(4-chlorophenyl)methyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109348771
N-[(2-chlorophenyl)methyl]-5-(3-phenylpropylamino)pyrazine-2-carboxamide
CID 109281812
N-[2-(3-chlorophenyl)ethyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109353519
6-[2-(4-chlorophenyl)ethylamino]-N-(3-phenylpropyl)pyrimidine-4-carboxamide
CID 109352329
N-[(4-methoxyphenyl)methyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109349158
N-butyl-6-[(2-chlorophenyl)methylamino]pyrimidine-4-carboxamide
CID 109340028
N-[(2-chlorophenyl)methyl]-6-methyl-2-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109328902
6-[2-(4-chlorophenyl)ethylamino]-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109350546
N-(4-fluorophenyl)-6-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109353538
6-[2-(3-chlorophenyl)ethylamino]-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109350566
N-[(2-chlorophenyl)methyl]-5-(3-phenylpropylamino)pyridine-3-carboxamide
CID 109233806

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide (CID 109348601) is N-[(2-chlorophenyl)methyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide is O=C(NCc1ccccc1Cl)c1cc(NCCCc2ccccc2)ncn1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide?
The InChIKey is GCAFGTIQVTUCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O/c22-18-11-5-4-10-17(18)14-24-21(27)19-13-20(26-15-25-19)23-12-6-9-16-7-2-1-3-8-16/h1-5,7-8,10-11,13,15H,6,9,12,14H2,(H,24,27)(H,23,25,26).
What are the key properties of N-[(2-chlorophenyl)methyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide?
N-[(2-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-[(2-chlorophenyl)methyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109348601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).