[2-(2-bromo-4-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(oxan-4-ylmethyl)carbamate

C18H17BrClF3N4O3 — CID 68619661

IUPAC[2-(2-bromo-4-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(oxan-4-ylmethyl)carbamate
SMILESO=C(NCC1CCOCC1)Oc1cnc(Nc2ccc(Cl)cc2Br)nc1C(F)(F)F
InChIInChI=1S/C18H17BrClF3N4O3/c19-12-7-11(20)1-2-13(12)26-16-24-9-14(15(27-16)18(21,22)23)30-17(28)25-8-10-3-5-29-6-4-10/h1-2,7,9-10H,3-6,8H2,(H,25,28)(H,24,26,27)
InChIKeyJGCNRWMFXAYROT-UHFFFAOYSA-N
MW509.71 g/mol
LogP5.17
Rot. Bonds5

About [2-(2-bromo-4-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(oxan-4-ylmethyl)carbamate

[2-(2-bromo-4-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(oxan-4-ylmethyl)carbamate (PubChem CID 68619661) has the molecular formula C18H17BrClF3N4O3 and a molecular weight of 509.71 g/mol. Its IUPAC name is [2-(2-bromo-4-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(oxan-4-ylmethyl)carbamate.

Molecular Properties

Compound Name[2-(2-bromo-4-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(oxan-4-ylmethyl)carbamate
PubChem CID68619661
Molecular FormulaC18H17BrClF3N4O3
Molecular Weight509.71 g/mol
Exact Mass508.01
IUPAC Name[2-(2-bromo-4-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(oxan-4-ylmethyl)carbamate
SMILESO=C(NCC1CCOCC1)Oc1cnc(Nc2ccc(Cl)cc2Br)nc1C(F)(F)F
InChIInChI=1S/C18H17BrClF3N4O3/c19-12-7-11(20)1-2-13(12)26-16-24-9-14(15(27-16)18(21,22)23)30-17(28)25-8-10-3-5-29-6-4-10/h1-2,7,9-10H,3-6,8H2,(H,25,28)(H,24,26,27)
InChIKeyJGCNRWMFXAYROT-UHFFFAOYSA-N
XLogP5.17
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.71
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3,5-dichloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(oxan-4-ylmethyl)carbamate
CID 68619483
[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-(2-bromo-4-chloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 68621429
[2-[2-fluoro-3-(trifluoromethyl)anilino]-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate
CID 87518376
[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-(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-(3-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate
CID 68620082
6-(4-chloro-2-methylanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carboxamide
CID 44570575
N-(2-bromo-4-chlorophenyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 142777197

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(oxan-4-ylmethyl)carbamate?
The IUPAC name of [2-(2-bromo-4-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(oxan-4-ylmethyl)carbamate (CID 68619661) is [2-(2-bromo-4-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(oxan-4-ylmethyl)carbamate.
What is the SMILES notation for [2-(2-bromo-4-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(oxan-4-ylmethyl)carbamate?
The canonical SMILES for [2-(2-bromo-4-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(oxan-4-ylmethyl)carbamate is O=C(NCC1CCOCC1)Oc1cnc(Nc2ccc(Cl)cc2Br)nc1C(F)(F)F.
What is the InChIKey of [2-(2-bromo-4-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(oxan-4-ylmethyl)carbamate?
The InChIKey is JGCNRWMFXAYROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClF3N4O3/c19-12-7-11(20)1-2-13(12)26-16-24-9-14(15(27-16)18(21,22)23)30-17(28)25-8-10-3-5-29-6-4-10/h1-2,7,9-10H,3-6,8H2,(H,25,28)(H,24,26,27).
What are the key properties of [2-(2-bromo-4-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(oxan-4-ylmethyl)carbamate?
[2-(2-bromo-4-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(oxan-4-ylmethyl)carbamate has a molecular weight of 509.71 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(oxan-4-ylmethyl)carbamate is sourced from PubChem (CID 68619661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).