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

C20H20F3N5O2 — CID 68620082

IUPAC[2-(3-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate
SMILESN#Cc1cccc(Nc2ncc(OC(=O)NCC3CCCCC3)c(C(F)(F)F)n2)c1
InChIInChI=1S/C20H20F3N5O2/c21-20(22,23)17-16(30-19(29)26-11-13-5-2-1-3-6-13)12-25-18(28-17)27-15-8-4-7-14(9-15)10-24/h4,7-9,12-13H,1-3,5-6,11H2,(H,26,29)(H,25,27,28)
InChIKeyRIMWSKLHNGKLSR-UHFFFAOYSA-N
MW419.41 g/mol
LogP4.78
Rot. Bonds5

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

[2-(3-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate (PubChem CID 68620082) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate
PubChem CID68620082
Molecular FormulaC20H20F3N5O2
Molecular Weight419.41 g/mol
Exact Mass419.16
IUPAC Name[2-(3-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate
SMILESN#Cc1cccc(Nc2ncc(OC(=O)NCC3CCCCC3)c(C(F)(F)F)n2)c1
InChIInChI=1S/C20H20F3N5O2/c21-20(22,23)17-16(30-19(29)26-11-13-5-2-1-3-6-13)12-25-18(28-17)27-15-8-4-7-14(9-15)10-24/h4,7-9,12-13H,1-3,5-6,11H2,(H,26,29)(H,25,27,28)
InChIKeyRIMWSKLHNGKLSR-UHFFFAOYSA-N
XLogP4.78
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 54.78
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-chloro-4-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclobutylmethyl)carbamate
CID 68621660
[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-(2-chloro-4-fluoroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate
CID 68619663
[2-(2-bromo-4-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(oxan-4-ylmethyl)carbamate
CID 68619661
N-(cyclobutylmethyl)-2-(3,4-dichloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10251496
2-(3-cyanoanilino)-N-cyclopentylpyrimidine-5-carboxamide
CID 109249705
2-(3-cyanoanilino)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
CID 109252493
2-(3-bromoanilino)-N-[(4-cyanophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10367694
2-(5-chloro-2-methylanilino)-N-(cyclopentylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10476800
1-(3-cyanophenyl)-3-(cyclopropylmethyl)urea
CID 47195799

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate?
The IUPAC name of [2-(3-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate (CID 68620082) is [2-(3-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate.
What is the SMILES notation for [2-(3-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate?
The canonical SMILES for [2-(3-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate is N#Cc1cccc(Nc2ncc(OC(=O)NCC3CCCCC3)c(C(F)(F)F)n2)c1.
What is the InChIKey of [2-(3-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate?
The InChIKey is RIMWSKLHNGKLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2/c21-20(22,23)17-16(30-19(29)26-11-13-5-2-1-3-6-13)12-25-18(28-17)27-15-8-4-7-14(9-15)10-24/h4,7-9,12-13H,1-3,5-6,11H2,(H,26,29)(H,25,27,28).
What are the key properties of [2-(3-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate?
[2-(3-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate has a molecular weight of 419.41 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate is sourced from PubChem (CID 68620082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).