2-N-[2-chloro-5-methoxy-4-(3-methylimidazol-4-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

C17H16ClF3N6O — CID 71577216

IUPAC2-N-[2-chloro-5-methoxy-4-(3-methylimidazol-4-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cc(OC)c(-c3cncn3C)cc2Cl)ncc1C(F)(F)F
InChIInChI=1S/C17H16ClF3N6O/c1-22-15-10(17(19,20)21)6-24-16(26-15)25-12-5-14(28-3)9(4-11(12)18)13-7-23-8-27(13)2/h4-8H,1-3H3,(H2,22,24,25,26)
InChIKeyBPPFGYXCFXRQAM-UHFFFAOYSA-N
MW412.80 g/mol
LogP4.34
Rot. Bonds5

About 2-N-[2-chloro-5-methoxy-4-(3-methylimidazol-4-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-[2-chloro-5-methoxy-4-(3-methylimidazol-4-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 71577216) has the molecular formula C17H16ClF3N6O and a molecular weight of 412.80 g/mol. Its IUPAC name is 2-N-[2-chloro-5-methoxy-4-(3-methylimidazol-4-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-chloro-5-methoxy-4-(3-methylimidazol-4-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID71577216
Molecular FormulaC17H16ClF3N6O
Molecular Weight412.80 g/mol
Exact Mass412.10
IUPAC Name2-N-[2-chloro-5-methoxy-4-(3-methylimidazol-4-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cc(OC)c(-c3cncn3C)cc2Cl)ncc1C(F)(F)F
InChIInChI=1S/C17H16ClF3N6O/c1-22-15-10(17(19,20)21)6-24-16(26-15)25-12-5-14(28-3)9(4-11(12)18)13-7-23-8-27(13)2/h4-8H,1-3H3,(H2,22,24,25,26)
InChIKeyBPPFGYXCFXRQAM-UHFFFAOYSA-N
XLogP4.34
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.80
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-chloro-5-methoxy-4-(3-methylimidazol-4-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2-chloro-5-methoxy-4-(3-methylimidazol-4-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 71577216) is 2-N-[2-chloro-5-methoxy-4-(3-methylimidazol-4-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[2-chloro-5-methoxy-4-(3-methylimidazol-4-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2-chloro-5-methoxy-4-(3-methylimidazol-4-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(Nc2cc(OC)c(-c3cncn3C)cc2Cl)ncc1C(F)(F)F.
What is the InChIKey of 2-N-[2-chloro-5-methoxy-4-(3-methylimidazol-4-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is BPPFGYXCFXRQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N6O/c1-22-15-10(17(19,20)21)6-24-16(26-15)25-12-5-14(28-3)9(4-11(12)18)13-7-23-8-27(13)2/h4-8H,1-3H3,(H2,22,24,25,26).
What are the key properties of 2-N-[2-chloro-5-methoxy-4-(3-methylimidazol-4-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-[2-chloro-5-methoxy-4-(3-methylimidazol-4-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 412.80 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-chloro-5-methoxy-4-(3-methylimidazol-4-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 71577216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).