propan-2-yl 2-chloro-5-[2,4-dihydroxy-6-(trifluoromethyl)-2,4-dihydro-1H-pyrimidin-3-yl]-4-fluorobenzoate

C15H15ClF4N2O4 — CID 174517051

IUPACpropan-2-yl 2-chloro-5-[2,4-dihydroxy-6-(trifluoromethyl)-2,4-dihydro-1H-pyrimidin-3-yl]-4-fluorobenzoate
SMILESCC(C)OC(=O)c1cc(N2C(O)C=C(C(F)(F)F)NC2O)c(F)cc1Cl
InChIInChI=1S/C15H15ClF4N2O4/c1-6(2)26-13(24)7-3-10(9(17)4-8(7)16)22-12(23)5-11(15(18,19)20)21-14(22)25/h3-6,12,14,21,23,25H,1-2H3
InChIKeyIKQFYUPKQOLBDX-UHFFFAOYSA-N
MW398.74 g/mol
LogP2.49
Rot. Bonds3

About propan-2-yl 2-chloro-5-[2,4-dihydroxy-6-(trifluoromethyl)-2,4-dihydro-1H-pyrimidin-3-yl]-4-fluorobenzoate

propan-2-yl 2-chloro-5-[2,4-dihydroxy-6-(trifluoromethyl)-2,4-dihydro-1H-pyrimidin-3-yl]-4-fluorobenzoate (PubChem CID 174517051) has the molecular formula C15H15ClF4N2O4 and a molecular weight of 398.74 g/mol. Its IUPAC name is propan-2-yl 2-chloro-5-[2,4-dihydroxy-6-(trifluoromethyl)-2,4-dihydro-1H-pyrimidin-3-yl]-4-fluorobenzoate.

Molecular Properties

Compound Namepropan-2-yl 2-chloro-5-[2,4-dihydroxy-6-(trifluoromethyl)-2,4-dihydro-1H-pyrimidin-3-yl]-4-fluorobenzoate
PubChem CID174517051
Molecular FormulaC15H15ClF4N2O4
Molecular Weight398.74 g/mol
Exact Mass398.07
IUPAC Namepropan-2-yl 2-chloro-5-[2,4-dihydroxy-6-(trifluoromethyl)-2,4-dihydro-1H-pyrimidin-3-yl]-4-fluorobenzoate
SMILESCC(C)OC(=O)c1cc(N2C(O)C=C(C(F)(F)F)NC2O)c(F)cc1Cl
InChIInChI=1S/C15H15ClF4N2O4/c1-6(2)26-13(24)7-3-10(9(17)4-8(7)16)22-12(23)5-11(15(18,19)20)21-14(22)25/h3-6,12,14,21,23,25H,1-2H3
InChIKeyIKQFYUPKQOLBDX-UHFFFAOYSA-N
XLogP2.49
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.74
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-chloro-5-[2,4-dihydroxy-6-(trifluoromethyl)-2,4-dihydro-1H-pyrimidin-3-yl]-4-fluorobenzoate?
The IUPAC name of propan-2-yl 2-chloro-5-[2,4-dihydroxy-6-(trifluoromethyl)-2,4-dihydro-1H-pyrimidin-3-yl]-4-fluorobenzoate (CID 174517051) is propan-2-yl 2-chloro-5-[2,4-dihydroxy-6-(trifluoromethyl)-2,4-dihydro-1H-pyrimidin-3-yl]-4-fluorobenzoate.
What is the SMILES notation for propan-2-yl 2-chloro-5-[2,4-dihydroxy-6-(trifluoromethyl)-2,4-dihydro-1H-pyrimidin-3-yl]-4-fluorobenzoate?
The canonical SMILES for propan-2-yl 2-chloro-5-[2,4-dihydroxy-6-(trifluoromethyl)-2,4-dihydro-1H-pyrimidin-3-yl]-4-fluorobenzoate is CC(C)OC(=O)c1cc(N2C(O)C=C(C(F)(F)F)NC2O)c(F)cc1Cl.
What is the InChIKey of propan-2-yl 2-chloro-5-[2,4-dihydroxy-6-(trifluoromethyl)-2,4-dihydro-1H-pyrimidin-3-yl]-4-fluorobenzoate?
The InChIKey is IKQFYUPKQOLBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF4N2O4/c1-6(2)26-13(24)7-3-10(9(17)4-8(7)16)22-12(23)5-11(15(18,19)20)21-14(22)25/h3-6,12,14,21,23,25H,1-2H3.
What are the key properties of propan-2-yl 2-chloro-5-[2,4-dihydroxy-6-(trifluoromethyl)-2,4-dihydro-1H-pyrimidin-3-yl]-4-fluorobenzoate?
propan-2-yl 2-chloro-5-[2,4-dihydroxy-6-(trifluoromethyl)-2,4-dihydro-1H-pyrimidin-3-yl]-4-fluorobenzoate has a molecular weight of 398.74 g/mol, XLogP of 2.49, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-chloro-5-[2,4-dihydroxy-6-(trifluoromethyl)-2,4-dihydro-1H-pyrimidin-3-yl]-4-fluorobenzoate is sourced from PubChem (CID 174517051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).