2-(3,5-dichloroanilino)-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

C18H12Cl2F3N5O — CID 10094871

IUPAC2-(3,5-dichloroanilino)-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(NCc1ccncc1)c1cnc(Nc2cc(Cl)cc(Cl)c2)nc1C(F)(F)F
InChIInChI=1S/C18H12Cl2F3N5O/c19-11-5-12(20)7-13(6-11)27-17-26-9-14(15(28-17)18(21,22)23)16(29)25-8-10-1-3-24-4-2-10/h1-7,9H,8H2,(H,25,29)(H,26,27,28)
InChIKeyHSCQEVZSLFKREH-UHFFFAOYSA-N
MW442.23 g/mol
LogP4.87
Rot. Bonds5

About 2-(3,5-dichloroanilino)-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

2-(3,5-dichloroanilino)-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 10094871) has the molecular formula C18H12Cl2F3N5O and a molecular weight of 442.23 g/mol. Its IUPAC name is 2-(3,5-dichloroanilino)-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3,5-dichloroanilino)-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID10094871
Molecular FormulaC18H12Cl2F3N5O
Molecular Weight442.23 g/mol
Exact Mass441.04
IUPAC Name2-(3,5-dichloroanilino)-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(NCc1ccncc1)c1cnc(Nc2cc(Cl)cc(Cl)c2)nc1C(F)(F)F
InChIInChI=1S/C18H12Cl2F3N5O/c19-11-5-12(20)7-13(6-11)27-17-26-9-14(15(28-17)18(21,22)23)16(29)25-8-10-1-3-24-4-2-10/h1-7,9H,8H2,(H,25,29)(H,26,27,28)
InChIKeyHSCQEVZSLFKREH-UHFFFAOYSA-N
XLogP4.87
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.23
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,5-dichloroanilino)-N-[(2-fluoro-4-pyridinyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10344217
2-(2,4-dichloroanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10321947
2-(3-chloroanilino)-N-[(2-chloro-4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10321948
2-(3-chloro-4-fluoroanilino)-N-(3-chloro-4-fluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 150116370
5-(3,5-dichloroanilino)-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
CID 109235617
2-(3-bromoanilino)-N-[(4-cyanophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10367694
N-(pyridin-4-ylmethyl)-2-[4-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 109259190
N-(cyclobutylmethyl)-2-(3,4-dichloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10251496
N-(2-cyclopentylethyl)-2-(3,4-dichloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 69040190
2-(3,5-dimethylanilino)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide
CID 109307649
[2-(3,5-dichloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-2-ylmethanone
CID 69037183
2-(3,5-dimethylanilino)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
CID 109259148

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloroanilino)-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(3,5-dichloroanilino)-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 10094871) is 2-(3,5-dichloroanilino)-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3,5-dichloroanilino)-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3,5-dichloroanilino)-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide is O=C(NCc1ccncc1)c1cnc(Nc2cc(Cl)cc(Cl)c2)nc1C(F)(F)F.
What is the InChIKey of 2-(3,5-dichloroanilino)-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is HSCQEVZSLFKREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F3N5O/c19-11-5-12(20)7-13(6-11)27-17-26-9-14(15(28-17)18(21,22)23)16(29)25-8-10-1-3-24-4-2-10/h1-7,9H,8H2,(H,25,29)(H,26,27,28).
What are the key properties of 2-(3,5-dichloroanilino)-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
2-(3,5-dichloroanilino)-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 442.23 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloroanilino)-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 10094871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).