2-[2-(4-chlorophenyl)ethylamino]-N-[(2-fluorophenyl)methyl]-6-methylpyrimidine-4-carboxamide

C21H20ClFN4O — CID 109328541

IUPAC2-[2-(4-chlorophenyl)ethylamino]-N-[(2-fluorophenyl)methyl]-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NCc2ccccc2F)nc(NCCc2ccc(Cl)cc2)n1
InChIInChI=1S/C21H20ClFN4O/c1-14-12-19(20(28)25-13-16-4-2-3-5-18(16)23)27-21(26-14)24-11-10-15-6-8-17(22)9-7-15/h2-9,12H,10-11,13H2,1H3,(H,25,28)(H,24,26,27)
InChIKeyCDSMXKVALQOSGQ-UHFFFAOYSA-N
MW398.87 g/mol
LogP4.16
Rot. Bonds7

About 2-[2-(4-chlorophenyl)ethylamino]-N-[(2-fluorophenyl)methyl]-6-methylpyrimidine-4-carboxamide

2-[2-(4-chlorophenyl)ethylamino]-N-[(2-fluorophenyl)methyl]-6-methylpyrimidine-4-carboxamide (PubChem CID 109328541) has the molecular formula C21H20ClFN4O and a molecular weight of 398.87 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)ethylamino]-N-[(2-fluorophenyl)methyl]-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)ethylamino]-N-[(2-fluorophenyl)methyl]-6-methylpyrimidine-4-carboxamide
PubChem CID109328541
Molecular FormulaC21H20ClFN4O
Molecular Weight398.87 g/mol
Exact Mass398.13
IUPAC Name2-[2-(4-chlorophenyl)ethylamino]-N-[(2-fluorophenyl)methyl]-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NCc2ccccc2F)nc(NCCc2ccc(Cl)cc2)n1
InChIInChI=1S/C21H20ClFN4O/c1-14-12-19(20(28)25-13-16-4-2-3-5-18(16)23)27-21(26-14)24-11-10-15-6-8-17(22)9-7-15/h2-9,12H,10-11,13H2,1H3,(H,25,28)(H,24,26,27)
InChIKeyCDSMXKVALQOSGQ-UHFFFAOYSA-N
XLogP4.16
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
N-[2-(2-fluorophenyl)ethyl]-2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidine-4-carboxamide
CID 109330734
2-[2-(2-fluorophenyl)ethylamino]-6-methyl-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109327468
2-[2-(4-chlorophenyl)ethylamino]-N-[(2-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109305390
2-[2-(4-fluorophenyl)ethylamino]-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidine-4-carboxamide
CID 109329169
N-[2-(4-chlorophenyl)ethyl]-6-methyl-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109327800
N-benzyl-6-methyl-2-(2-phenylethylamino)pyrimidine-4-carboxamide
CID 109327222
N-[(2-chlorophenyl)methyl]-6-methyl-2-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109328902
N-[2-(4-chlorophenyl)ethyl]-2-(3-methoxypropylamino)-6-methylpyrimidine-4-carboxamide
CID 109323895
2-(3-chloro-4-methylanilino)-N-[(2-fluorophenyl)methyl]-6-methylpyrimidine-4-carboxamide
CID 109328586
2-[2-(4-chlorophenyl)ethylamino]-6-methyl-N-propan-2-ylpyrimidine-4-carboxamide
CID 109319503

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)ethylamino]-N-[(2-fluorophenyl)methyl]-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-[2-(4-chlorophenyl)ethylamino]-N-[(2-fluorophenyl)methyl]-6-methylpyrimidine-4-carboxamide (CID 109328541) is 2-[2-(4-chlorophenyl)ethylamino]-N-[(2-fluorophenyl)methyl]-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-[2-(4-chlorophenyl)ethylamino]-N-[(2-fluorophenyl)methyl]-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-[2-(4-chlorophenyl)ethylamino]-N-[(2-fluorophenyl)methyl]-6-methylpyrimidine-4-carboxamide is Cc1cc(C(=O)NCc2ccccc2F)nc(NCCc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[2-(4-chlorophenyl)ethylamino]-N-[(2-fluorophenyl)methyl]-6-methylpyrimidine-4-carboxamide?
The InChIKey is CDSMXKVALQOSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O/c1-14-12-19(20(28)25-13-16-4-2-3-5-18(16)23)27-21(26-14)24-11-10-15-6-8-17(22)9-7-15/h2-9,12H,10-11,13H2,1H3,(H,25,28)(H,24,26,27).
What are the key properties of 2-[2-(4-chlorophenyl)ethylamino]-N-[(2-fluorophenyl)methyl]-6-methylpyrimidine-4-carboxamide?
2-[2-(4-chlorophenyl)ethylamino]-N-[(2-fluorophenyl)methyl]-6-methylpyrimidine-4-carboxamide has a molecular weight of 398.87 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)ethylamino]-N-[(2-fluorophenyl)methyl]-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109328541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).