N-[(4-chlorophenyl)methyl]-6-(2-methoxyethylamino)-2-phenylpyrimidine-4-carboxamide

C21H21ClN4O2 — CID 112853114

IUPACN-[(4-chlorophenyl)methyl]-6-(2-methoxyethylamino)-2-phenylpyrimidine-4-carboxamide
SMILESCOCCNc1cc(C(=O)NCc2ccc(Cl)cc2)nc(-c2ccccc2)n1
InChIInChI=1S/C21H21ClN4O2/c1-28-12-11-23-19-13-18(25-20(26-19)16-5-3-2-4-6-16)21(27)24-14-15-7-9-17(22)10-8-15/h2-10,13H,11-12,14H2,1H3,(H,24,27)(H,23,25,26)
InChIKeyHGIQNNQQHAPEEY-UHFFFAOYSA-N
MW396.88 g/mol
LogP3.79
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-6-(2-methoxyethylamino)-2-phenylpyrimidine-4-carboxamide

N-[(4-chlorophenyl)methyl]-6-(2-methoxyethylamino)-2-phenylpyrimidine-4-carboxamide (PubChem CID 112853114) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-6-(2-methoxyethylamino)-2-phenylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-6-(2-methoxyethylamino)-2-phenylpyrimidine-4-carboxamide
PubChem CID112853114
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC NameN-[(4-chlorophenyl)methyl]-6-(2-methoxyethylamino)-2-phenylpyrimidine-4-carboxamide
SMILESCOCCNc1cc(C(=O)NCc2ccc(Cl)cc2)nc(-c2ccccc2)n1
InChIInChI=1S/C21H21ClN4O2/c1-28-12-11-23-19-13-18(25-20(26-19)16-5-3-2-4-6-16)21(27)24-14-15-7-9-17(22)10-8-15/h2-10,13H,11-12,14H2,1H3,(H,24,27)(H,23,25,26)
InChIKeyHGIQNNQQHAPEEY-UHFFFAOYSA-N
XLogP3.79
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.79
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)methyl]-6-(2-methoxyethylamino)-2-phenylpyrimidine-4-carboxamide
CID 112853112
6-(benzylamino)-N-(2-methoxyethyl)-2-phenylpyrimidine-4-carboxamide
CID 112853200
N-(2-methoxyethyl)-6-[(4-methoxyphenyl)methylamino]-2-phenylpyrimidine-4-carboxamide
CID 112853211
N-(furan-2-ylmethyl)-6-(2-methoxyethylamino)-2-phenylpyrimidine-4-carboxamide
CID 112853104
6-(2-methoxyethylamino)-N-(3-methylbutyl)-2-phenylpyrimidine-4-carboxamide
CID 112853132
N-tert-butyl-6-(2-methoxyethylamino)-2-phenylpyrimidine-4-carboxamide
CID 112853130
6-[2-(4-fluorophenyl)ethylamino]-N-(2-methoxyethyl)-2-phenylpyrimidine-4-carboxamide
CID 112853219
6-(3-methoxypropylamino)-2-phenyl-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide
CID 112853302
6-(3-methoxypropylamino)-2-phenyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 112853304
6-[(4-chlorophenyl)methylamino]-N-cyclopropyl-2-phenylpyrimidine-4-carboxamide
CID 112851859
6-[(4-methoxyphenyl)methylamino]-2-phenyl-N-propylpyrimidine-4-carboxamide
CID 112851378
N-(3-acetylphenyl)-6-(2-methoxyethylamino)-2-phenylpyrimidine-4-carboxamide
CID 112853174

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-6-(2-methoxyethylamino)-2-phenylpyrimidine-4-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-6-(2-methoxyethylamino)-2-phenylpyrimidine-4-carboxamide (CID 112853114) is N-[(4-chlorophenyl)methyl]-6-(2-methoxyethylamino)-2-phenylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-6-(2-methoxyethylamino)-2-phenylpyrimidine-4-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-6-(2-methoxyethylamino)-2-phenylpyrimidine-4-carboxamide is COCCNc1cc(C(=O)NCc2ccc(Cl)cc2)nc(-c2ccccc2)n1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-6-(2-methoxyethylamino)-2-phenylpyrimidine-4-carboxamide?
The InChIKey is HGIQNNQQHAPEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-28-12-11-23-19-13-18(25-20(26-19)16-5-3-2-4-6-16)21(27)24-14-15-7-9-17(22)10-8-15/h2-10,13H,11-12,14H2,1H3,(H,24,27)(H,23,25,26).
What are the key properties of N-[(4-chlorophenyl)methyl]-6-(2-methoxyethylamino)-2-phenylpyrimidine-4-carboxamide?
N-[(4-chlorophenyl)methyl]-6-(2-methoxyethylamino)-2-phenylpyrimidine-4-carboxamide has a molecular weight of 396.88 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-6-(2-methoxyethylamino)-2-phenylpyrimidine-4-carboxamide is sourced from PubChem (CID 112853114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).