4-[[4-(2-chloroanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide

C19H15ClF3N5O — CID 164610651

IUPAC4-[[4-(2-chloroanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccccc3Cl)n2)cc1
InChIInChI=1S/C19H15ClF3N5O/c1-24-17(29)11-6-8-12(9-7-11)26-18-25-10-13(19(21,22)23)16(28-18)27-15-5-3-2-4-14(15)20/h2-10H,1H3,(H,24,29)(H2,25,26,27,28)
InChIKeyBFVMXAHKAHLBEP-UHFFFAOYSA-N
MW421.81 g/mol
LogP5.00
Rot. Bonds5

About 4-[[4-(2-chloroanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide

4-[[4-(2-chloroanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide (PubChem CID 164610651) has the molecular formula C19H15ClF3N5O and a molecular weight of 421.81 g/mol. Its IUPAC name is 4-[[4-(2-chloroanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[4-(2-chloroanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide
PubChem CID164610651
Molecular FormulaC19H15ClF3N5O
Molecular Weight421.81 g/mol
Exact Mass421.09
IUPAC Name4-[[4-(2-chloroanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccccc3Cl)n2)cc1
InChIInChI=1S/C19H15ClF3N5O/c1-24-17(29)11-6-8-12(9-7-11)26-18-25-10-13(19(21,22)23)16(28-18)27-15-5-3-2-4-14(15)20/h2-10H,1H3,(H,24,29)(H2,25,26,27,28)
InChIKeyBFVMXAHKAHLBEP-UHFFFAOYSA-N
XLogP5.00
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.81
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

PD-180970
CID 5311104
Citarinostat
CID 53340426
2,4-Bisanilinopyrimidine, 10
CID 44139710
(3S)-1-(3-chloropyridin-2-yl)-3-methyl-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-4-carboxamide
CID 25224408
N-(5-chloropyridin-2-yl)-5-methyl-2-[4-(N-methylethanimidamido)benzamido]benzamide
CID 53374963
6-(2,6-dichlorophenyl)-8-methyl-2-(phenylamino)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327885
4-({4-[(2-Chlorophenyl)amino]-5-Fluoropyrimidin-2-Yl}amino)benzoic Acid
CID 56587966
Bisanilinopyrimidine, 6p
CID 70702144
Bisanilinopyrimidine, 9l
CID 70702159
Bisanilinopyrimidine, 9m
CID 70702160
LS88MQ4Usv
CID 118973614
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 39
CID 5327886

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-chloroanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide?
The IUPAC name of 4-[[4-(2-chloroanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide (CID 164610651) is 4-[[4-(2-chloroanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 4-[[4-(2-chloroanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide?
The canonical SMILES for 4-[[4-(2-chloroanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide is CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccccc3Cl)n2)cc1.
What is the InChIKey of 4-[[4-(2-chloroanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide?
The InChIKey is BFVMXAHKAHLBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N5O/c1-24-17(29)11-6-8-12(9-7-11)26-18-25-10-13(19(21,22)23)16(28-18)27-15-5-3-2-4-14(15)20/h2-10H,1H3,(H,24,29)(H2,25,26,27,28).
What are the key properties of 4-[[4-(2-chloroanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide?
4-[[4-(2-chloroanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide has a molecular weight of 421.81 g/mol, XLogP of 5.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-chloroanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 164610651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).