N-(3-chloro-4-fluorophenyl)-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide

C20H16ClFN4O — CID 112852048

IUPACN-(3-chloro-4-fluorophenyl)-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide
SMILESC=CCNc1cc(C(=O)Nc2ccc(F)c(Cl)c2)nc(-c2ccccc2)n1
InChIInChI=1S/C20H16ClFN4O/c1-2-10-23-18-12-17(25-19(26-18)13-6-4-3-5-7-13)20(27)24-14-8-9-16(22)15(21)11-14/h2-9,11-12H,1,10H2,(H,24,27)(H,23,25,26)
InChIKeyFBSVNRSXKWTIIF-UHFFFAOYSA-N
MW382.83 g/mol
LogP4.79
Rot. Bonds6

About N-(3-chloro-4-fluorophenyl)-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide

N-(3-chloro-4-fluorophenyl)-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide (PubChem CID 112852048) has the molecular formula C20H16ClFN4O and a molecular weight of 382.83 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide
PubChem CID112852048
Molecular FormulaC20H16ClFN4O
Molecular Weight382.83 g/mol
Exact Mass382.10
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide
SMILESC=CCNc1cc(C(=O)Nc2ccc(F)c(Cl)c2)nc(-c2ccccc2)n1
InChIInChI=1S/C20H16ClFN4O/c1-2-10-23-18-12-17(25-19(26-18)13-6-4-3-5-7-13)20(27)24-14-8-9-16(22)15(21)11-14/h2-9,11-12H,1,10H2,(H,24,27)(H,23,25,26)
InChIKeyFBSVNRSXKWTIIF-UHFFFAOYSA-N
XLogP4.79
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.83
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 112852047
N,2-diphenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 112852023
2-phenyl-6-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 112852063
2-phenyl-N-(4-propan-2-yloxyphenyl)-6-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 112852058
N-[(2-chlorophenyl)methyl]-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 112851986
N-(3,4-difluorophenyl)-6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carboxamide
CID 112853650
N-butan-2-yl-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 112851959
6-[3-(dimethylamino)propylamino]-N-(4-fluorophenyl)-2-phenylpyrimidine-4-carboxamide
CID 112853744
N-(4-fluorophenyl)-2-phenyl-6-(pyridin-2-ylmethylamino)pyrimidine-4-carboxamide
CID 112854063
4-N-(4-fluorophenyl)-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 112879656
6-[2-(dimethylamino)ethylamino]-N-(4-methylphenyl)-2-phenylpyrimidine-4-carboxamide
CID 112853626
N-(4-methylphenyl)-6-(2-methylpropylamino)-2-phenylpyrimidine-4-carboxamide
CID 112852390

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide (CID 112852048) is N-(3-chloro-4-fluorophenyl)-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide is C=CCNc1cc(C(=O)Nc2ccc(F)c(Cl)c2)nc(-c2ccccc2)n1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide?
The InChIKey is FBSVNRSXKWTIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O/c1-2-10-23-18-12-17(25-19(26-18)13-6-4-3-5-7-13)20(27)24-14-8-9-16(22)15(21)11-14/h2-9,11-12H,1,10H2,(H,24,27)(H,23,25,26).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide?
N-(3-chloro-4-fluorophenyl)-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide has a molecular weight of 382.83 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 112852048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).