[2-(3,5-dichloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(oxan-4-ylmethyl)carbamate

C18H17Cl2F3N4O3 — CID 68619483

IUPAC[2-(3,5-dichloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(oxan-4-ylmethyl)carbamate
SMILESO=C(NCC1CCOCC1)Oc1cnc(Nc2cc(Cl)cc(Cl)c2)nc1C(F)(F)F
InChIInChI=1S/C18H17Cl2F3N4O3/c19-11-5-12(20)7-13(6-11)26-16-24-9-14(15(27-16)18(21,22)23)30-17(28)25-8-10-1-3-29-4-2-10/h5-7,9-10H,1-4,8H2,(H,25,28)(H,24,26,27)
InChIKeyAGBCXWPDBMITKD-UHFFFAOYSA-N
MW465.26 g/mol
LogP5.06
Rot. Bonds5

About [2-(3,5-dichloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(oxan-4-ylmethyl)carbamate

[2-(3,5-dichloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(oxan-4-ylmethyl)carbamate (PubChem CID 68619483) has the molecular formula C18H17Cl2F3N4O3 and a molecular weight of 465.26 g/mol. Its IUPAC name is [2-(3,5-dichloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(oxan-4-ylmethyl)carbamate.

Molecular Properties

Compound Name[2-(3,5-dichloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(oxan-4-ylmethyl)carbamate
PubChem CID68619483
Molecular FormulaC18H17Cl2F3N4O3
Molecular Weight465.26 g/mol
Exact Mass464.06
IUPAC Name[2-(3,5-dichloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(oxan-4-ylmethyl)carbamate
SMILESO=C(NCC1CCOCC1)Oc1cnc(Nc2cc(Cl)cc(Cl)c2)nc1C(F)(F)F
InChIInChI=1S/C18H17Cl2F3N4O3/c19-11-5-12(20)7-13(6-11)26-16-24-9-14(15(27-16)18(21,22)23)30-17(28)25-8-10-1-3-29-4-2-10/h5-7,9-10H,1-4,8H2,(H,25,28)(H,24,26,27)
InChIKeyAGBCXWPDBMITKD-UHFFFAOYSA-N
XLogP5.06
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.26
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-bromo-4-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(oxan-4-ylmethyl)carbamate
CID 68619661
[2-(3-chloro-4-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclobutylmethyl)carbamate
CID 68621660
[2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclopentylmethyl)carbamate
CID 68621550
[2-(2-chloro-4-fluoroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate
CID 68619663
2-(2,5-dichloroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10253142
[2-(3-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate
CID 68620082
[2-[2-fluoro-3-(trifluoromethyl)anilino]-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate
CID 87518376
2-(3-cyanoanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10092677
2-(3-chloro-2-fluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10071498
[2-(3,5-dichloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-2-ylmethanone
CID 69037183
N-(cyclobutylmethyl)-2-(3,4-dichloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10251496
2-(5-chloro-2-methylanilino)-N-(cyclopentylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10476800

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dichloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(oxan-4-ylmethyl)carbamate?
The IUPAC name of [2-(3,5-dichloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(oxan-4-ylmethyl)carbamate (CID 68619483) is [2-(3,5-dichloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(oxan-4-ylmethyl)carbamate.
What is the SMILES notation for [2-(3,5-dichloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(oxan-4-ylmethyl)carbamate?
The canonical SMILES for [2-(3,5-dichloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(oxan-4-ylmethyl)carbamate is O=C(NCC1CCOCC1)Oc1cnc(Nc2cc(Cl)cc(Cl)c2)nc1C(F)(F)F.
What is the InChIKey of [2-(3,5-dichloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(oxan-4-ylmethyl)carbamate?
The InChIKey is AGBCXWPDBMITKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2F3N4O3/c19-11-5-12(20)7-13(6-11)26-16-24-9-14(15(27-16)18(21,22)23)30-17(28)25-8-10-1-3-29-4-2-10/h5-7,9-10H,1-4,8H2,(H,25,28)(H,24,26,27).
What are the key properties of [2-(3,5-dichloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(oxan-4-ylmethyl)carbamate?
[2-(3,5-dichloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(oxan-4-ylmethyl)carbamate has a molecular weight of 465.26 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dichloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(oxan-4-ylmethyl)carbamate is sourced from PubChem (CID 68619483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).