N-[(3-methylphenyl)methyl]-2-(1-phenylethylamino)pyrimidine-5-carboxamide

C21H22N4O — CID 109255805

IUPACN-[(3-methylphenyl)methyl]-2-(1-phenylethylamino)pyrimidine-5-carboxamide
SMILESCc1cccc(CNC(=O)c2cnc(NC(C)c3ccccc3)nc2)c1
InChIInChI=1S/C21H22N4O/c1-15-7-6-8-17(11-15)12-22-20(26)19-13-23-21(24-14-19)25-16(2)18-9-4-3-5-10-18/h3-11,13-14,16H,12H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyDFGDQNHPSWRTTL-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.89
Rot. Bonds6

About N-[(3-methylphenyl)methyl]-2-(1-phenylethylamino)pyrimidine-5-carboxamide

N-[(3-methylphenyl)methyl]-2-(1-phenylethylamino)pyrimidine-5-carboxamide (PubChem CID 109255805) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is N-[(3-methylphenyl)methyl]-2-(1-phenylethylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3-methylphenyl)methyl]-2-(1-phenylethylamino)pyrimidine-5-carboxamide
PubChem CID109255805
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC NameN-[(3-methylphenyl)methyl]-2-(1-phenylethylamino)pyrimidine-5-carboxamide
SMILESCc1cccc(CNC(=O)c2cnc(NC(C)c3ccccc3)nc2)c1
InChIInChI=1S/C21H22N4O/c1-15-7-6-8-17(11-15)12-22-20(26)19-13-23-21(24-14-19)25-16(2)18-9-4-3-5-10-18/h3-11,13-14,16H,12H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyDFGDQNHPSWRTTL-UHFFFAOYSA-N
XLogP3.89
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 90099980
N-[(3-methylphenyl)methyl]-2-(4-propan-2-ylanilino)pyrimidine-5-carboxamide
CID 109255870
N-(2-methylpropyl)-2-(1-phenylethylamino)pyrimidine-5-carboxamide
CID 109248455
N-[2-(3-chlorophenyl)ethyl]-2-(1-phenylethylamino)pyrimidine-5-carboxamide
CID 109256521
2-(2-methylanilino)-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 109255853
2-[(4-fluorophenyl)methylamino]-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 109255808
N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 110850770
N-benzyl-N-ethyl-2-(1-phenylethylamino)pyrimidine-5-carboxamide
CID 109256485
N-[(4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109255947
N-[(2-fluorophenyl)methyl]-2-[(3-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109255942
2-[(3-methylphenyl)methylamino]-N-phenylpyrimidine-5-carboxamide
CID 109255987
2-[2-(2-fluorophenyl)ethylamino]-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 109255820

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylphenyl)methyl]-2-(1-phenylethylamino)pyrimidine-5-carboxamide?
The IUPAC name of N-[(3-methylphenyl)methyl]-2-(1-phenylethylamino)pyrimidine-5-carboxamide (CID 109255805) is N-[(3-methylphenyl)methyl]-2-(1-phenylethylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3-methylphenyl)methyl]-2-(1-phenylethylamino)pyrimidine-5-carboxamide?
The canonical SMILES for N-[(3-methylphenyl)methyl]-2-(1-phenylethylamino)pyrimidine-5-carboxamide is Cc1cccc(CNC(=O)c2cnc(NC(C)c3ccccc3)nc2)c1.
What is the InChIKey of N-[(3-methylphenyl)methyl]-2-(1-phenylethylamino)pyrimidine-5-carboxamide?
The InChIKey is DFGDQNHPSWRTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-15-7-6-8-17(11-15)12-22-20(26)19-13-23-21(24-14-19)25-16(2)18-9-4-3-5-10-18/h3-11,13-14,16H,12H2,1-2H3,(H,22,26)(H,23,24,25).
What are the key properties of N-[(3-methylphenyl)methyl]-2-(1-phenylethylamino)pyrimidine-5-carboxamide?
N-[(3-methylphenyl)methyl]-2-(1-phenylethylamino)pyrimidine-5-carboxamide has a molecular weight of 346.43 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylphenyl)methyl]-2-(1-phenylethylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 109255805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).