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

C20H17ClF3N5O — CID 164626700

IUPAC4-[[4-[(4-chlorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C20H17ClF3N5O/c1-25-18(30)13-4-8-15(9-5-13)28-19-27-11-16(20(22,23)24)17(29-19)26-10-12-2-6-14(21)7-3-12/h2-9,11H,10H2,1H3,(H,25,30)(H2,26,27,28,29)
InChIKeyBKPSPCQWXDMKTQ-UHFFFAOYSA-N
MW435.84 g/mol
LogP4.86
Rot. Bonds6

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

4-[[4-[(4-chlorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide (PubChem CID 164626700) has the molecular formula C20H17ClF3N5O and a molecular weight of 435.84 g/mol. Its IUPAC name is 4-[[4-[(4-chlorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[4-[(4-chlorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide
PubChem CID164626700
Molecular FormulaC20H17ClF3N5O
Molecular Weight435.84 g/mol
Exact Mass435.11
IUPAC Name4-[[4-[(4-chlorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C20H17ClF3N5O/c1-25-18(30)13-4-8-15(9-5-13)28-19-27-11-16(20(22,23)24)17(29-19)26-10-12-2-6-14(21)7-3-12/h2-9,11H,10H2,1H3,(H,25,30)(H2,26,27,28,29)
InChIKeyBKPSPCQWXDMKTQ-UHFFFAOYSA-N
XLogP4.86
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.84
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

PD-180970
CID 5311104
2,4-Bisanilinopyrimidine, 10
CID 44139710
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
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
2-[(4-chlorophenyl)amino]-6-(2,6-dichlorophenyl)-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327891
6-(2,6-dichlorophenyl)-8-methyl-2-[(4-methylphenyl)amino]-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327893
Pyrido(2,3-d)pyrimidin-7(8H)-one, 6-(2,6-dichlorophenyl)-2-((4-fluorophenyl)amino)-8-methyl-
CID 5330524

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-chlorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide?
The IUPAC name of 4-[[4-[(4-chlorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide (CID 164626700) is 4-[[4-[(4-chlorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 4-[[4-[(4-chlorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide?
The canonical SMILES for 4-[[4-[(4-chlorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide is CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 4-[[4-[(4-chlorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide?
The InChIKey is BKPSPCQWXDMKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N5O/c1-25-18(30)13-4-8-15(9-5-13)28-19-27-11-16(20(22,23)24)17(29-19)26-10-12-2-6-14(21)7-3-12/h2-9,11H,10H2,1H3,(H,25,30)(H2,26,27,28,29).
What are the key properties of 4-[[4-[(4-chlorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide?
4-[[4-[(4-chlorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide has a molecular weight of 435.84 g/mol, XLogP of 4.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-chlorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 164626700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).