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

C22H23ClN4O — CID 109328902

IUPACN-[(2-chlorophenyl)methyl]-6-methyl-2-(3-phenylpropylamino)pyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NCc2ccccc2Cl)nc(NCCCc2ccccc2)n1
InChIInChI=1S/C22H23ClN4O/c1-16-14-20(21(28)25-15-18-11-5-6-12-19(18)23)27-22(26-16)24-13-7-10-17-8-3-2-4-9-17/h2-6,8-9,11-12,14H,7,10,13,15H2,1H3,(H,25,28)(H,24,26,27)
InChIKeyMHBXMQLTYFEIGA-UHFFFAOYSA-N
MW394.91 g/mol
LogP4.41
Rot. Bonds8

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

N-[(2-chlorophenyl)methyl]-6-methyl-2-(3-phenylpropylamino)pyrimidine-4-carboxamide (PubChem CID 109328902) has the molecular formula C22H23ClN4O and a molecular weight of 394.91 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-6-methyl-2-(3-phenylpropylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-6-methyl-2-(3-phenylpropylamino)pyrimidine-4-carboxamide
PubChem CID109328902
Molecular FormulaC22H23ClN4O
Molecular Weight394.91 g/mol
Exact Mass394.16
IUPAC NameN-[(2-chlorophenyl)methyl]-6-methyl-2-(3-phenylpropylamino)pyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NCc2ccccc2Cl)nc(NCCCc2ccccc2)n1
InChIInChI=1S/C22H23ClN4O/c1-16-14-20(21(28)25-15-18-11-5-6-12-19(18)23)27-22(26-16)24-13-7-10-17-8-3-2-4-9-17/h2-6,8-9,11-12,14H,7,10,13,15H2,1H3,(H,25,28)(H,24,26,27)
InChIKeyMHBXMQLTYFEIGA-UHFFFAOYSA-N
XLogP4.41
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 54.41
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

N-[(2-methoxyphenyl)methyl]-6-methyl-2-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109329174
N-[(2-chlorophenyl)methyl]-6-methyl-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109328905
N-benzyl-6-methyl-2-(2-phenylethylamino)pyrimidine-4-carboxamide
CID 109327222
N-[(2-fluorophenyl)methyl]-6-methyl-2-(2-phenylethylamino)pyrimidine-4-carboxamide
CID 109328531
2-[2-(4-chlorophenyl)ethylamino]-6-methyl-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109327477
2-[2-(4-chlorophenyl)ethylamino]-N-[(2-fluorophenyl)methyl]-6-methylpyrimidine-4-carboxamide
CID 109328541
N-(2,5-dimethylphenyl)-6-methyl-2-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109332465
N-[(2-chlorophenyl)methyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109348601
N-[(2-chlorophenyl)methyl]-5-(3-phenylpropylamino)pyrazine-2-carboxamide
CID 109281812
2-(3-chloro-4-methylanilino)-6-methyl-N-(3-phenylpropyl)pyrimidine-4-carboxamide
CID 109332541
2-(furan-2-ylmethylamino)-6-methyl-N-(3-phenylpropyl)pyrimidine-4-carboxamide
CID 109326812
N-cyclohexyl-6-methyl-2-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109322833

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-6-methyl-2-(3-phenylpropylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-6-methyl-2-(3-phenylpropylamino)pyrimidine-4-carboxamide (CID 109328902) is N-[(2-chlorophenyl)methyl]-6-methyl-2-(3-phenylpropylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-6-methyl-2-(3-phenylpropylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-6-methyl-2-(3-phenylpropylamino)pyrimidine-4-carboxamide is Cc1cc(C(=O)NCc2ccccc2Cl)nc(NCCCc2ccccc2)n1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-6-methyl-2-(3-phenylpropylamino)pyrimidine-4-carboxamide?
The InChIKey is MHBXMQLTYFEIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O/c1-16-14-20(21(28)25-15-18-11-5-6-12-19(18)23)27-22(26-16)24-13-7-10-17-8-3-2-4-9-17/h2-6,8-9,11-12,14H,7,10,13,15H2,1H3,(H,25,28)(H,24,26,27).
What are the key properties of N-[(2-chlorophenyl)methyl]-6-methyl-2-(3-phenylpropylamino)pyrimidine-4-carboxamide?
N-[(2-chlorophenyl)methyl]-6-methyl-2-(3-phenylpropylamino)pyrimidine-4-carboxamide has a molecular weight of 394.91 g/mol, XLogP of 4.41, 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-methyl-2-(3-phenylpropylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109328902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).