[2-(3-chloro-4-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclobutylmethyl)carbamate

C18H15ClF3N5O2 — CID 68621660

IUPAC[2-(3-chloro-4-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclobutylmethyl)carbamate
SMILESN#Cc1ccc(Nc2ncc(OC(=O)NCC3CCC3)c(C(F)(F)F)n2)cc1Cl
InChIInChI=1S/C18H15ClF3N5O2/c19-13-6-12(5-4-11(13)7-23)26-16-24-9-14(15(27-16)18(20,21)22)29-17(28)25-8-10-2-1-3-10/h4-6,9-10H,1-3,8H2,(H,25,28)(H,24,26,27)
InChIKeyUSKCBGCPTSJPFZ-UHFFFAOYSA-N
MW425.80 g/mol
LogP4.65
Rot. Bonds5

About [2-(3-chloro-4-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclobutylmethyl)carbamate

[2-(3-chloro-4-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclobutylmethyl)carbamate (PubChem CID 68621660) has the molecular formula C18H15ClF3N5O2 and a molecular weight of 425.80 g/mol. Its IUPAC name is [2-(3-chloro-4-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclobutylmethyl)carbamate.

Molecular Properties

Compound Name[2-(3-chloro-4-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclobutylmethyl)carbamate
PubChem CID68621660
Molecular FormulaC18H15ClF3N5O2
Molecular Weight425.80 g/mol
Exact Mass425.09
IUPAC Name[2-(3-chloro-4-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclobutylmethyl)carbamate
SMILESN#Cc1ccc(Nc2ncc(OC(=O)NCC3CCC3)c(C(F)(F)F)n2)cc1Cl
InChIInChI=1S/C18H15ClF3N5O2/c19-13-6-12(5-4-11(13)7-23)26-16-24-9-14(15(27-16)18(20,21)22)29-17(28)25-8-10-2-1-3-10/h4-6,9-10H,1-3,8H2,(H,25,28)(H,24,26,27)
InChIKeyUSKCBGCPTSJPFZ-UHFFFAOYSA-N
XLogP4.65
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.80
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclopentylmethyl)carbamate
CID 68621550
[2-(3-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate
CID 68620082
[2-(2-chloro-4-fluoroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate
CID 68619663
N-(cyclobutylmethyl)-2-(3,4-dichloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10251496
[2-(3,5-dichloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(oxan-4-ylmethyl)carbamate
CID 68619483
[2-[2-fluoro-3-(trifluoromethyl)anilino]-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate
CID 87518376
[2-(2-bromo-4-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(oxan-4-ylmethyl)carbamate
CID 68619661
N-(2-cyclopentylethyl)-2-(3,4-dichloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 69040190
tert-butyl N-[[3-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]carbamate
CID 68582097
2-(2-chloroanilino)-N-(cyclobutylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 59191127
2-(5-chloro-2-methylanilino)-N-(cyclopentylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10476800
2-(3-cyanoanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10092677

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclobutylmethyl)carbamate?
The IUPAC name of [2-(3-chloro-4-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclobutylmethyl)carbamate (CID 68621660) is [2-(3-chloro-4-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclobutylmethyl)carbamate.
What is the SMILES notation for [2-(3-chloro-4-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclobutylmethyl)carbamate?
The canonical SMILES for [2-(3-chloro-4-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclobutylmethyl)carbamate is N#Cc1ccc(Nc2ncc(OC(=O)NCC3CCC3)c(C(F)(F)F)n2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclobutylmethyl)carbamate?
The InChIKey is USKCBGCPTSJPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N5O2/c19-13-6-12(5-4-11(13)7-23)26-16-24-9-14(15(27-16)18(20,21)22)29-17(28)25-8-10-2-1-3-10/h4-6,9-10H,1-3,8H2,(H,25,28)(H,24,26,27).
What are the key properties of [2-(3-chloro-4-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclobutylmethyl)carbamate?
[2-(3-chloro-4-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclobutylmethyl)carbamate has a molecular weight of 425.80 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclobutylmethyl)carbamate is sourced from PubChem (CID 68621660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).