5-chloro-2-N-(4-methoxyphenyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

C18H14ClF3N4O — CID 156768837

IUPAC5-chloro-2-N-(4-methoxyphenyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2ncc(Cl)c(Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C18H14ClF3N4O/c1-27-14-7-5-12(6-8-14)25-17-23-10-15(19)16(26-17)24-13-4-2-3-11(9-13)18(20,21)22/h2-10H,1H3,(H2,23,24,25,26)
InChIKeyORQWGZYFYCYUSC-UHFFFAOYSA-N
MW394.78 g/mol
LogP5.64
Rot. Bonds5

About 5-chloro-2-N-(4-methoxyphenyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

5-chloro-2-N-(4-methoxyphenyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 156768837) has the molecular formula C18H14ClF3N4O and a molecular weight of 394.78 g/mol. Its IUPAC name is 5-chloro-2-N-(4-methoxyphenyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-(4-methoxyphenyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID156768837
Molecular FormulaC18H14ClF3N4O
Molecular Weight394.78 g/mol
Exact Mass394.08
IUPAC Name5-chloro-2-N-(4-methoxyphenyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2ncc(Cl)c(Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C18H14ClF3N4O/c1-27-14-7-5-12(6-8-14)25-17-23-10-15(19)16(26-17)24-13-4-2-3-11(9-13)18(20,21)22/h2-10H,1H3,(H2,23,24,25,26)
InChIKeyORQWGZYFYCYUSC-UHFFFAOYSA-N
XLogP5.64
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.78
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-(4-methoxyphenyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-(4-methoxyphenyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 156768837) is 5-chloro-2-N-(4-methoxyphenyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-(4-methoxyphenyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-(4-methoxyphenyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is COc1ccc(Nc2ncc(Cl)c(Nc3cccc(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of 5-chloro-2-N-(4-methoxyphenyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is ORQWGZYFYCYUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4O/c1-27-14-7-5-12(6-8-14)25-17-23-10-15(19)16(26-17)24-13-4-2-3-11(9-13)18(20,21)22/h2-10H,1H3,(H2,23,24,25,26).
What are the key properties of 5-chloro-2-N-(4-methoxyphenyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
5-chloro-2-N-(4-methoxyphenyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 394.78 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-(4-methoxyphenyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 156768837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).