N-(2-chloro-5-methoxyphenyl)-2-(2,6-dichloro-4-pyridinyl)-6-(trifluoromethyl)pyrimidin-4-amine

C17H10Cl3F3N4O — CID 22732388

IUPACN-(2-chloro-5-methoxyphenyl)-2-(2,6-dichloro-4-pyridinyl)-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCOc1ccc(Cl)c(Nc2cc(C(F)(F)F)nc(-c3cc(Cl)nc(Cl)c3)n2)c1
InChIInChI=1S/C17H10Cl3F3N4O/c1-28-9-2-3-10(18)11(6-9)24-15-7-12(17(21,22)23)25-16(27-15)8-4-13(19)26-14(20)5-8/h2-7H,1H3,(H,24,25,27)
InChIKeyHYWPMOXQAVHCIT-UHFFFAOYSA-N
MW449.65 g/mol
LogP6.27
Rot. Bonds4

About N-(2-chloro-5-methoxyphenyl)-2-(2,6-dichloro-4-pyridinyl)-6-(trifluoromethyl)pyrimidin-4-amine

N-(2-chloro-5-methoxyphenyl)-2-(2,6-dichloro-4-pyridinyl)-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 22732388) has the molecular formula C17H10Cl3F3N4O and a molecular weight of 449.65 g/mol. Its IUPAC name is N-(2-chloro-5-methoxyphenyl)-2-(2,6-dichloro-4-pyridinyl)-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-chloro-5-methoxyphenyl)-2-(2,6-dichloro-4-pyridinyl)-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID22732388
Molecular FormulaC17H10Cl3F3N4O
Molecular Weight449.65 g/mol
Exact Mass447.99
IUPAC NameN-(2-chloro-5-methoxyphenyl)-2-(2,6-dichloro-4-pyridinyl)-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCOc1ccc(Cl)c(Nc2cc(C(F)(F)F)nc(-c3cc(Cl)nc(Cl)c3)n2)c1
InChIInChI=1S/C17H10Cl3F3N4O/c1-28-9-2-3-10(18)11(6-9)24-15-7-12(17(21,22)23)25-16(27-15)8-4-13(19)26-14(20)5-8/h2-7H,1H3,(H,24,25,27)
InChIKeyHYWPMOXQAVHCIT-UHFFFAOYSA-N
XLogP6.27
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.65
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-methoxyphenyl)-2-(2,6-dichloro-4-pyridinyl)-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-(2-chloro-5-methoxyphenyl)-2-(2,6-dichloro-4-pyridinyl)-6-(trifluoromethyl)pyrimidin-4-amine (CID 22732388) is N-(2-chloro-5-methoxyphenyl)-2-(2,6-dichloro-4-pyridinyl)-6-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-(2-chloro-5-methoxyphenyl)-2-(2,6-dichloro-4-pyridinyl)-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-(2-chloro-5-methoxyphenyl)-2-(2,6-dichloro-4-pyridinyl)-6-(trifluoromethyl)pyrimidin-4-amine is COc1ccc(Cl)c(Nc2cc(C(F)(F)F)nc(-c3cc(Cl)nc(Cl)c3)n2)c1.
What is the InChIKey of N-(2-chloro-5-methoxyphenyl)-2-(2,6-dichloro-4-pyridinyl)-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is HYWPMOXQAVHCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl3F3N4O/c1-28-9-2-3-10(18)11(6-9)24-15-7-12(17(21,22)23)25-16(27-15)8-4-13(19)26-14(20)5-8/h2-7H,1H3,(H,24,25,27).
What are the key properties of N-(2-chloro-5-methoxyphenyl)-2-(2,6-dichloro-4-pyridinyl)-6-(trifluoromethyl)pyrimidin-4-amine?
N-(2-chloro-5-methoxyphenyl)-2-(2,6-dichloro-4-pyridinyl)-6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 449.65 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-methoxyphenyl)-2-(2,6-dichloro-4-pyridinyl)-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 22732388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).