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

C18H14ClF3N4O — CID 112904656

IUPAC2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1cccc(Nc2ccnc(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C18H14ClF3N4O/c1-27-13-4-2-3-11(9-13)24-16-7-8-23-17(26-16)25-12-5-6-15(19)14(10-12)18(20,21)22/h2-10H,1H3,(H2,23,24,25,26)
InChIKeySYXWELJZKHCUKI-UHFFFAOYSA-N
MW394.78 g/mol
LogP5.64
Rot. Bonds5

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

2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 112904656) has the molecular formula C18H14ClF3N4O and a molecular weight of 394.78 g/mol. Its IUPAC name is 2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine
PubChem CID112904656
Molecular FormulaC18H14ClF3N4O
Molecular Weight394.78 g/mol
Exact Mass394.08
IUPAC Name2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1cccc(Nc2ccnc(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C18H14ClF3N4O/c1-27-13-4-2-3-11(9-13)24-16-7-8-23-17(26-16)25-12-5-6-15(19)14(10-12)18(20,21)22/h2-10H,1H3,(H2,23,24,25,26)
InChIKeySYXWELJZKHCUKI-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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Related Compounds

4-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112893647
2-[[4-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzonitrile
CID 112906595
2-N-(4-methoxyphenyl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112904768
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904653
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)urea
CID 97455774
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-propan-2-ylpyrimidin-2-amine
CID 59137406
2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112893269
4-N-(3,4-dichlorophenyl)-2-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112901934
2-N-(3-methoxyphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112904686
2-N-(3-chlorophenyl)-4-N-(3,4-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112903721
4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 112926975
4-N-(3-methoxyphenyl)-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112904627

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine (CID 112904656) is 2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine is COc1cccc(Nc2ccnc(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)c1.
What is the InChIKey of 2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is SYXWELJZKHCUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4O/c1-27-13-4-2-3-11(9-13)24-16-7-8-23-17(26-16)25-12-5-6-15(19)14(10-12)18(20,21)22/h2-10H,1H3,(H2,23,24,25,26).
What are the key properties of 2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine?
2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(3-methoxyphenyl)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 2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112904656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).