N-[2-(4-chlorophenyl)ethyl]-2-[2-(4-fluorophenyl)ethylamino]pyrimidine-4-carboxamide

C21H20ClFN4O — CID 109308380

IUPACN-[2-(4-chlorophenyl)ethyl]-2-[2-(4-fluorophenyl)ethylamino]pyrimidine-4-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)c1ccnc(NCCc2ccc(F)cc2)n1
InChIInChI=1S/C21H20ClFN4O/c22-17-5-1-15(2-6-17)9-12-24-20(28)19-11-14-26-21(27-19)25-13-10-16-3-7-18(23)8-4-16/h1-8,11,14H,9-10,12-13H2,(H,24,28)(H,25,26,27)
InChIKeyVUHDZNIOVNSZTA-UHFFFAOYSA-N
MW398.87 g/mol
LogP3.90
Rot. Bonds8

About N-[2-(4-chlorophenyl)ethyl]-2-[2-(4-fluorophenyl)ethylamino]pyrimidine-4-carboxamide

N-[2-(4-chlorophenyl)ethyl]-2-[2-(4-fluorophenyl)ethylamino]pyrimidine-4-carboxamide (PubChem CID 109308380) has the molecular formula C21H20ClFN4O and a molecular weight of 398.87 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-[2-(4-fluorophenyl)ethylamino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-2-[2-(4-fluorophenyl)ethylamino]pyrimidine-4-carboxamide
PubChem CID109308380
Molecular FormulaC21H20ClFN4O
Molecular Weight398.87 g/mol
Exact Mass398.13
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-2-[2-(4-fluorophenyl)ethylamino]pyrimidine-4-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)c1ccnc(NCCc2ccc(F)cc2)n1
InChIInChI=1S/C21H20ClFN4O/c22-17-5-1-15(2-6-17)9-12-24-20(28)19-11-14-26-21(27-19)25-13-10-16-3-7-18(23)8-4-16/h1-8,11,14H,9-10,12-13H2,(H,24,28)(H,25,26,27)
InChIKeyVUHDZNIOVNSZTA-UHFFFAOYSA-N
XLogP3.90
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-fluorophenyl)ethyl]-2-(propylamino)pyrimidine-4-carboxamide
CID 109294765
2-[2-(4-chlorophenyl)ethylamino]-N-[(2-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109305390
N-[2-(4-fluorophenyl)ethyl]-2-(2-methoxyethylamino)pyrimidine-4-carboxamide
CID 109299633
N-(4-fluorophenyl)-2-[2-(4-fluorophenyl)ethylamino]pyrimidine-4-carboxamide
CID 109308419
N-[2-(4-chlorophenyl)ethyl]-2-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109295966
2-[2-(4-fluorophenyl)ethylamino]-N-prop-2-enylpyrimidine-4-carboxamide
CID 109296149
2-(tert-butylamino)-N-[2-(4-chlorophenyl)ethyl]pyrimidine-4-carboxamide
CID 109309788
N-[2-(4-fluorophenyl)ethyl]-2-[2-(2-methoxyphenyl)ethylamino]pyrimidine-4-carboxamide
CID 109308462
5-[2-(4-chlorophenyl)ethylamino]-N-[2-(4-fluorophenyl)ethyl]pyridine-2-carboxamide
CID 109192321
2-[2-(4-chlorophenyl)ethylamino]-N-(furan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109303449
2-(cyclopropylamino)-N-[2-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide
CID 109295559
N-(4-fluorophenyl)-2-(2-phenylethylamino)pyrimidine-4-carboxamide
CID 109307799

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-[2-(4-fluorophenyl)ethylamino]pyrimidine-4-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-[2-(4-fluorophenyl)ethylamino]pyrimidine-4-carboxamide (CID 109308380) is N-[2-(4-chlorophenyl)ethyl]-2-[2-(4-fluorophenyl)ethylamino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-[2-(4-fluorophenyl)ethylamino]pyrimidine-4-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-[2-(4-fluorophenyl)ethylamino]pyrimidine-4-carboxamide is O=C(NCCc1ccc(Cl)cc1)c1ccnc(NCCc2ccc(F)cc2)n1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-[2-(4-fluorophenyl)ethylamino]pyrimidine-4-carboxamide?
The InChIKey is VUHDZNIOVNSZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O/c22-17-5-1-15(2-6-17)9-12-24-20(28)19-11-14-26-21(27-19)25-13-10-16-3-7-18(23)8-4-16/h1-8,11,14H,9-10,12-13H2,(H,24,28)(H,25,26,27).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-[2-(4-fluorophenyl)ethylamino]pyrimidine-4-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-2-[2-(4-fluorophenyl)ethylamino]pyrimidine-4-carboxamide has a molecular weight of 398.87 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-2-[2-(4-fluorophenyl)ethylamino]pyrimidine-4-carboxamide is sourced from PubChem (CID 109308380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).