2-(2,5-dichloroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

C18H17Cl2F3N4O2 — CID 10253142

IUPAC2-(2,5-dichloroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(NCC1CCOCC1)c1cnc(Nc2cc(Cl)ccc2Cl)nc1C(F)(F)F
InChIInChI=1S/C18H17Cl2F3N4O2/c19-11-1-2-13(20)14(7-11)26-17-25-9-12(15(27-17)18(21,22)23)16(28)24-8-10-3-5-29-6-4-10/h1-2,7,9-10H,3-6,8H2,(H,24,28)(H,25,26,27)
InChIKeyXOPBKIYVXXKHML-UHFFFAOYSA-N
MW449.26 g/mol
LogP4.70
Rot. Bonds5

About 2-(2,5-dichloroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

2-(2,5-dichloroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 10253142) has the molecular formula C18H17Cl2F3N4O2 and a molecular weight of 449.26 g/mol. Its IUPAC name is 2-(2,5-dichloroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(2,5-dichloroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID10253142
Molecular FormulaC18H17Cl2F3N4O2
Molecular Weight449.26 g/mol
Exact Mass448.07
IUPAC Name2-(2,5-dichloroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(NCC1CCOCC1)c1cnc(Nc2cc(Cl)ccc2Cl)nc1C(F)(F)F
InChIInChI=1S/C18H17Cl2F3N4O2/c19-11-1-2-13(20)14(7-11)26-17-25-9-12(15(27-17)18(21,22)23)16(28)24-8-10-3-5-29-6-4-10/h1-2,7,9-10H,3-6,8H2,(H,24,28)(H,25,26,27)
InChIKeyXOPBKIYVXXKHML-UHFFFAOYSA-N
XLogP4.70
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.26
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-chloro-2-fluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10071498
2-(5-chloro-2-methylanilino)-N-(cyclopentylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10476800
2-(2-chloroanilino)-N-(cyclobutylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 59191127
N-(cyclobutylmethyl)-2-(3,4-dichloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10251496
[2-(2-bromo-4-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(oxan-4-ylmethyl)carbamate
CID 68619661
2-(3-cyanoanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10092677
[2-(3,5-dichloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(oxan-4-ylmethyl)carbamate
CID 68619483
6-(4-chloro-2-methylanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carboxamide
CID 44570575
2,4-dichloro-N-(oxan-4-ylmethyl)benzamide
CID 110736396
2-(2,4-dichloroanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10321947
N-(2-cyclopentylethyl)-2-(3,4-dichloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 69040190
6-(2-chloro-6-methylanilino)-N-(oxan-4-ylmethyl)-2-(trifluoromethyl)pyridine-3-carboxamide
CID 142863895

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichloroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(2,5-dichloroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 10253142) is 2-(2,5-dichloroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(2,5-dichloroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(2,5-dichloroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide is O=C(NCC1CCOCC1)c1cnc(Nc2cc(Cl)ccc2Cl)nc1C(F)(F)F.
What is the InChIKey of 2-(2,5-dichloroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is XOPBKIYVXXKHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2F3N4O2/c19-11-1-2-13(20)14(7-11)26-17-25-9-12(15(27-17)18(21,22)23)16(28)24-8-10-3-5-29-6-4-10/h1-2,7,9-10H,3-6,8H2,(H,24,28)(H,25,26,27).
What are the key properties of 2-(2,5-dichloroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
2-(2,5-dichloroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 449.26 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichloroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 10253142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).