2-methylpropyl N-[[2-(3-chloro-4-fluoroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methyl]-N-(cyclopropylmethyl)carbamate

C21H23ClF4N4O2 — CID 69232990

IUPAC2-methylpropyl N-[[2-(3-chloro-4-fluoroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methyl]-N-(cyclopropylmethyl)carbamate
SMILESCC(C)COC(=O)N(Cc1cnc(Nc2ccc(F)c(Cl)c2)nc1C(F)(F)F)CC1CC1
InChIInChI=1S/C21H23ClF4N4O2/c1-12(2)11-32-20(31)30(9-13-3-4-13)10-14-8-27-19(29-18(14)21(24,25)26)28-15-5-6-17(23)16(22)7-15/h5-8,12-13H,3-4,9-11H2,1-2H3,(H,27,28,29)
InChIKeyBAPKASIKLMBXHF-UHFFFAOYSA-N
MW474.89 g/mol
LogP6.04
Rot. Bonds8

About 2-methylpropyl N-[[2-(3-chloro-4-fluoroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methyl]-N-(cyclopropylmethyl)carbamate

2-methylpropyl N-[[2-(3-chloro-4-fluoroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methyl]-N-(cyclopropylmethyl)carbamate (PubChem CID 69232990) has the molecular formula C21H23ClF4N4O2 and a molecular weight of 474.89 g/mol. Its IUPAC name is 2-methylpropyl N-[[2-(3-chloro-4-fluoroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methyl]-N-(cyclopropylmethyl)carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[[2-(3-chloro-4-fluoroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methyl]-N-(cyclopropylmethyl)carbamate
PubChem CID69232990
Molecular FormulaC21H23ClF4N4O2
Molecular Weight474.89 g/mol
Exact Mass474.14
IUPAC Name2-methylpropyl N-[[2-(3-chloro-4-fluoroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methyl]-N-(cyclopropylmethyl)carbamate
SMILESCC(C)COC(=O)N(Cc1cnc(Nc2ccc(F)c(Cl)c2)nc1C(F)(F)F)CC1CC1
InChIInChI=1S/C21H23ClF4N4O2/c1-12(2)11-32-20(31)30(9-13-3-4-13)10-14-8-27-19(29-18(14)21(24,25)26)28-15-5-6-17(23)16(22)7-15/h5-8,12-13H,3-4,9-11H2,1-2H3,(H,27,28,29)
InChIKeyBAPKASIKLMBXHF-UHFFFAOYSA-N
XLogP6.04
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.89
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[[2-(3-chloro-4-fluoroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methyl]-N-(cyclopropylmethyl)carbamate?
The IUPAC name of 2-methylpropyl N-[[2-(3-chloro-4-fluoroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methyl]-N-(cyclopropylmethyl)carbamate (CID 69232990) is 2-methylpropyl N-[[2-(3-chloro-4-fluoroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methyl]-N-(cyclopropylmethyl)carbamate.
What is the SMILES notation for 2-methylpropyl N-[[2-(3-chloro-4-fluoroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methyl]-N-(cyclopropylmethyl)carbamate?
The canonical SMILES for 2-methylpropyl N-[[2-(3-chloro-4-fluoroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methyl]-N-(cyclopropylmethyl)carbamate is CC(C)COC(=O)N(Cc1cnc(Nc2ccc(F)c(Cl)c2)nc1C(F)(F)F)CC1CC1.
What is the InChIKey of 2-methylpropyl N-[[2-(3-chloro-4-fluoroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methyl]-N-(cyclopropylmethyl)carbamate?
The InChIKey is BAPKASIKLMBXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF4N4O2/c1-12(2)11-32-20(31)30(9-13-3-4-13)10-14-8-27-19(29-18(14)21(24,25)26)28-15-5-6-17(23)16(22)7-15/h5-8,12-13H,3-4,9-11H2,1-2H3,(H,27,28,29).
What are the key properties of 2-methylpropyl N-[[2-(3-chloro-4-fluoroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methyl]-N-(cyclopropylmethyl)carbamate?
2-methylpropyl N-[[2-(3-chloro-4-fluoroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methyl]-N-(cyclopropylmethyl)carbamate has a molecular weight of 474.89 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[[2-(3-chloro-4-fluoroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methyl]-N-(cyclopropylmethyl)carbamate is sourced from PubChem (CID 69232990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).