N-(3-chloro-4-fluorophenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide

C19H17ClFN5O — CID 109358564

IUPACN-(3-chloro-4-fluorophenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide
SMILESCN(C)c1ccc(Nc2cc(C(=O)Nc3ccc(F)c(Cl)c3)ncn2)cc1
InChIInChI=1S/C19H17ClFN5O/c1-26(2)14-6-3-12(4-7-14)24-18-10-17(22-11-23-18)19(27)25-13-5-8-16(21)15(20)9-13/h3-11H,1-2H3,(H,25,27)(H,22,23,24)
InChIKeyXXPFXBLRAQMMOB-UHFFFAOYSA-N
MW385.83 g/mol
LogP4.33
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide

N-(3-chloro-4-fluorophenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide (PubChem CID 109358564) has the molecular formula C19H17ClFN5O and a molecular weight of 385.83 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide
PubChem CID109358564
Molecular FormulaC19H17ClFN5O
Molecular Weight385.83 g/mol
Exact Mass385.11
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide
SMILESCN(C)c1ccc(Nc2cc(C(=O)Nc3ccc(F)c(Cl)c3)ncn2)cc1
InChIInChI=1S/C19H17ClFN5O/c1-26(2)14-6-3-12(4-7-14)24-18-10-17(22-11-23-18)19(27)25-13-5-8-16(21)15(20)9-13/h3-11H,1-2H3,(H,25,27)(H,22,23,24)
InChIKeyXXPFXBLRAQMMOB-UHFFFAOYSA-N
XLogP4.33
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.83
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

6-(3-chloro-4-fluoroanilino)-N-(4-chlorophenyl)pyrimidine-4-carboxamide
CID 109358265
N-(3-chloro-4-fluorophenyl)-6-(4-methoxyanilino)pyrimidine-4-carboxamide
CID 109358556
6-[4-(dimethylamino)anilino]-N-(3,4-dimethylphenyl)pyrimidine-4-carboxamide
CID 109356981
N-(4-tert-butylphenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide
CID 109357788
N-(4-cyanophenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide
CID 109359568
6-(3-chloro-4-fluoroanilino)-N-(4-cyanophenyl)pyrimidine-4-carboxamide
CID 109358549
N-(3-chloro-4-fluorophenyl)-2-[4-(dimethylamino)anilino]-6-methylpyrimidine-4-carboxamide
CID 109337360
6-(4-chloroanilino)-N-(3,4-dimethylphenyl)pyrimidine-4-carboxamide
CID 109356962
N-(3-chloro-4-fluorophenyl)-6-(2-methylpropylamino)pyrimidine-4-carboxamide
CID 109340312
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide
CID 109359576
N-(3-chlorophenyl)-6-(4-fluoroanilino)pyrimidine-4-carboxamide
CID 109357928
6-[4-(dimethylamino)anilino]-N-(2-methoxyphenyl)pyrimidine-4-carboxamide
CID 109358760

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide (CID 109358564) is N-(3-chloro-4-fluorophenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide is CN(C)c1ccc(Nc2cc(C(=O)Nc3ccc(F)c(Cl)c3)ncn2)cc1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide?
The InChIKey is XXPFXBLRAQMMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN5O/c1-26(2)14-6-3-12(4-7-14)24-18-10-17(22-11-23-18)19(27)25-13-5-8-16(21)15(20)9-13/h3-11H,1-2H3,(H,25,27)(H,22,23,24).
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide?
N-(3-chloro-4-fluorophenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide has a molecular weight of 385.83 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide is sourced from PubChem (CID 109358564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).