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

C19H18F3N5O2 — CID 68621550

IUPAC[2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclopentylmethyl)carbamate
SMILESN#Cc1ccc(Nc2ncc(OC(=O)NCC3CCCC3)c(C(F)(F)F)n2)cc1
InChIInChI=1S/C19H18F3N5O2/c20-19(21,22)16-15(29-18(28)25-10-13-3-1-2-4-13)11-24-17(27-16)26-14-7-5-12(9-23)6-8-14/h5-8,11,13H,1-4,10H2,(H,25,28)(H,24,26,27)
InChIKeyZXCKZPONYGXINH-UHFFFAOYSA-N
MW405.38 g/mol
LogP4.39
Rot. Bonds5

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

[2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclopentylmethyl)carbamate (PubChem CID 68621550) has the molecular formula C19H18F3N5O2 and a molecular weight of 405.38 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclopentylmethyl)carbamate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclopentylmethyl)carbamate
PubChem CID68621550
Molecular FormulaC19H18F3N5O2
Molecular Weight405.38 g/mol
Exact Mass405.14
IUPAC Name[2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclopentylmethyl)carbamate
SMILESN#Cc1ccc(Nc2ncc(OC(=O)NCC3CCCC3)c(C(F)(F)F)n2)cc1
InChIInChI=1S/C19H18F3N5O2/c20-19(21,22)16-15(29-18(28)25-10-13-3-1-2-4-13)11-24-17(27-16)26-14-7-5-12(9-23)6-8-14/h5-8,11,13H,1-4,10H2,(H,25,28)(H,24,26,27)
InChIKeyZXCKZPONYGXINH-UHFFFAOYSA-N
XLogP4.39
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclopentylmethyl)carbamate?
The IUPAC name of [2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclopentylmethyl)carbamate (CID 68621550) is [2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclopentylmethyl)carbamate.
What is the SMILES notation for [2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclopentylmethyl)carbamate?
The canonical SMILES for [2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclopentylmethyl)carbamate is N#Cc1ccc(Nc2ncc(OC(=O)NCC3CCCC3)c(C(F)(F)F)n2)cc1.
What is the InChIKey of [2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclopentylmethyl)carbamate?
The InChIKey is ZXCKZPONYGXINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O2/c20-19(21,22)16-15(29-18(28)25-10-13-3-1-2-4-13)11-24-17(27-16)26-14-7-5-12(9-23)6-8-14/h5-8,11,13H,1-4,10H2,(H,25,28)(H,24,26,27).
What are the key properties of [2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclopentylmethyl)carbamate?
[2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclopentylmethyl)carbamate has a molecular weight of 405.38 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclopentylmethyl)carbamate is sourced from PubChem (CID 68621550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).