N-(3,4-difluorophenyl)-6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carboxamide

C21H21F2N5O — CID 112853650

IUPACN-(3,4-difluorophenyl)-6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carboxamide
SMILESCN(C)CCNc1cc(C(=O)Nc2ccc(F)c(F)c2)nc(-c2ccccc2)n1
InChIInChI=1S/C21H21F2N5O/c1-28(2)11-10-24-19-13-18(26-20(27-19)14-6-4-3-5-7-14)21(29)25-15-8-9-16(22)17(23)12-15/h3-9,12-13H,10-11H2,1-2H3,(H,25,29)(H,24,26,27)
InChIKeyDNHKRQKWIFKJTE-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.65
Rot. Bonds7

About N-(3,4-difluorophenyl)-6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carboxamide

N-(3,4-difluorophenyl)-6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carboxamide (PubChem CID 112853650) has the molecular formula C21H21F2N5O and a molecular weight of 397.43 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carboxamide
PubChem CID112853650
Molecular FormulaC21H21F2N5O
Molecular Weight397.43 g/mol
Exact Mass397.17
IUPAC NameN-(3,4-difluorophenyl)-6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carboxamide
SMILESCN(C)CCNc1cc(C(=O)Nc2ccc(F)c(F)c2)nc(-c2ccccc2)n1
InChIInChI=1S/C21H21F2N5O/c1-28(2)11-10-24-19-13-18(26-20(27-19)14-6-4-3-5-7-14)21(29)25-15-8-9-16(22)17(23)12-15/h3-9,12-13H,10-11H2,1-2H3,(H,25,29)(H,24,26,27)
InChIKeyDNHKRQKWIFKJTE-UHFFFAOYSA-N
XLogP3.65
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[2-(dimethylamino)ethylamino]-N-(4-methylphenyl)-2-phenylpyrimidine-4-carboxamide
CID 112853626
6-[3-(dimethylamino)propylamino]-N-(4-fluorophenyl)-2-phenylpyrimidine-4-carboxamide
CID 112853744
6-[2-(dimethylamino)ethylamino]-N-(2-methylphenyl)-2-phenylpyrimidine-4-carboxamide
CID 112853624
6-[2-(dimethylamino)ethylamino]-2-phenyl-N-(2-phenylphenyl)pyrimidine-4-carboxamide
CID 42603313
N-(3,4-difluorophenyl)-6-[2-(dimethylamino)ethylamino]pyridazine-3-carboxamide
CID 109115325
6-[2-(dimethylamino)ethylamino]-N-[2-(2-methylpropanoyl)phenyl]-2-phenylpyrimidine-4-carboxamide
CID 70794750
N-(3-chloro-4-fluorophenyl)-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 112852048
3-[[2-[[6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carbonyl]amino]benzoyl]amino]propanoic acid
CID 42603279
N-(3-fluorophenyl)-6-(2-methoxyethylamino)-2-phenylpyrimidine-4-carboxamide
CID 112853177
N-(3-chloro-4-methylphenyl)-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 112852047
N-tert-butyl-6-[3-(dimethylamino)propylamino]-2-phenylpyrimidine-4-carboxamide
CID 112853731
N-(3-acetamidophenyl)-2-phenyl-6-(propylamino)pyrimidine-4-carboxamide
CID 112851324

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carboxamide (CID 112853650) is N-(3,4-difluorophenyl)-6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carboxamide is CN(C)CCNc1cc(C(=O)Nc2ccc(F)c(F)c2)nc(-c2ccccc2)n1.
What is the InChIKey of N-(3,4-difluorophenyl)-6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carboxamide?
The InChIKey is DNHKRQKWIFKJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O/c1-28(2)11-10-24-19-13-18(26-20(27-19)14-6-4-3-5-7-14)21(29)25-15-8-9-16(22)17(23)12-15/h3-9,12-13H,10-11H2,1-2H3,(H,25,29)(H,24,26,27).
What are the key properties of N-(3,4-difluorophenyl)-6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carboxamide?
N-(3,4-difluorophenyl)-6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carboxamide has a molecular weight of 397.43 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carboxamide is sourced from PubChem (CID 112853650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).