tert-butyl 2-[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate

C29H31F3N2O4 — CID 136509159

IUPACtert-butyl 2-[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate
SMILESCC(C)(C)OC(=O)c1nc(C(c2ccc(C(F)(F)F)cc2)C2CCCC2)[nH]c(=O)c1OCc1ccccc1
InChIInChI=1S/C29H31F3N2O4/c1-28(2,3)38-27(36)23-24(37-17-18-9-5-4-6-10-18)26(35)34-25(33-23)22(19-11-7-8-12-19)20-13-15-21(16-14-20)29(30,31)32/h4-6,9-10,13-16,19,22H,7-8,11-12,17H2,1-3H3,(H,33,34,35)
InChIKeyGWEKQMDCKCVCMT-UHFFFAOYSA-N
MW528.57 g/mol
LogP6.65
Rot. Bonds7

About tert-butyl 2-[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate

tert-butyl 2-[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate (PubChem CID 136509159) has the molecular formula C29H31F3N2O4 and a molecular weight of 528.57 g/mol. Its IUPAC name is tert-butyl 2-[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate
PubChem CID136509159
Molecular FormulaC29H31F3N2O4
Molecular Weight528.57 g/mol
Exact Mass528.22
IUPAC Nametert-butyl 2-[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate
SMILESCC(C)(C)OC(=O)c1nc(C(c2ccc(C(F)(F)F)cc2)C2CCCC2)[nH]c(=O)c1OCc1ccccc1
InChIInChI=1S/C29H31F3N2O4/c1-28(2,3)38-27(36)23-24(37-17-18-9-5-4-6-10-18)26(35)34-25(33-23)22(19-11-7-8-12-19)20-13-15-21(16-14-20)29(30,31)32/h4-6,9-10,13-16,19,22H,7-8,11-12,17H2,1-3H3,(H,33,34,35)
InChIKeyGWEKQMDCKCVCMT-UHFFFAOYSA-N
XLogP6.65
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.57
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate?
The IUPAC name of tert-butyl 2-[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate (CID 136509159) is tert-butyl 2-[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate is CC(C)(C)OC(=O)c1nc(C(c2ccc(C(F)(F)F)cc2)C2CCCC2)[nH]c(=O)c1OCc1ccccc1.
What is the InChIKey of tert-butyl 2-[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate?
The InChIKey is GWEKQMDCKCVCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N2O4/c1-28(2,3)38-27(36)23-24(37-17-18-9-5-4-6-10-18)26(35)34-25(33-23)22(19-11-7-8-12-19)20-13-15-21(16-14-20)29(30,31)32/h4-6,9-10,13-16,19,22H,7-8,11-12,17H2,1-3H3,(H,33,34,35).
What are the key properties of tert-butyl 2-[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate?
tert-butyl 2-[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate has a molecular weight of 528.57 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate is sourced from PubChem (CID 136509159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).