benzyl N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl]carbamate

C16H14F3N3O3 — CID 169472229

IUPACbenzyl N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl]carbamate
SMILESO=C(NCC=Cc1c(C(F)(F)F)nc[nH]c1=O)OCc1ccccc1
InChIInChI=1S/C16H14F3N3O3/c17-16(18,19)13-12(14(23)22-10-21-13)7-4-8-20-15(24)25-9-11-5-2-1-3-6-11/h1-7,10H,8-9H2,(H,20,24)(H,21,22,23)
InChIKeyHFGZFBNQXYXNFN-UHFFFAOYSA-N
MW353.30 g/mol
LogP2.73
Rot. Bonds5

About benzyl N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl]carbamate

benzyl N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl]carbamate (PubChem CID 169472229) has the molecular formula C16H14F3N3O3 and a molecular weight of 353.30 g/mol. Its IUPAC name is benzyl N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl]carbamate
PubChem CID169472229
Molecular FormulaC16H14F3N3O3
Molecular Weight353.30 g/mol
Exact Mass353.10
IUPAC Namebenzyl N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl]carbamate
SMILESO=C(NCC=Cc1c(C(F)(F)F)nc[nH]c1=O)OCc1ccccc1
InChIInChI=1S/C16H14F3N3O3/c17-16(18,19)13-12(14(23)22-10-21-13)7-4-8-20-15(24)25-9-11-5-2-1-3-6-11/h1-7,10H,8-9H2,(H,20,24)(H,21,22,23)
InChIKeyHFGZFBNQXYXNFN-UHFFFAOYSA-N
XLogP2.73
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate
CID 169472204
benzyl N-[3-(2-fluoro-4-iodo-3-pyridinyl)prop-2-enyl]carbamate
CID 169472949
benzyl N-[3-(2-fluoro-6-methylphenyl)prop-2-enyl]carbamate
CID 169471121
benzyl N-[3-(4-methoxy-2,6-dimethylphenyl)prop-2-enyl]carbamate
CID 169471931
benzyl N-[3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate
CID 169472177
benzyl N-[3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169472117
benzyl N-[3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169472106
benzyl N-[(E)-4-aminobut-2-enyl]carbamate
CID 146295191
benzyl N-[3-(3-amino-2-pyridinyl)prop-2-enyl]carbamate
CID 169471041
2-[5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-2-pyridinyl]acetic acid
CID 169472043
benzyl N-[3-[3-methyl-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169472094
benzyl N-[3-(6-aminoquinoxalin-5-yl)prop-2-enyl]carbamate
CID 169472384

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl]carbamate (CID 169472229) is benzyl N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl]carbamate is O=C(NCC=Cc1c(C(F)(F)F)nc[nH]c1=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl]carbamate?
The InChIKey is HFGZFBNQXYXNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O3/c17-16(18,19)13-12(14(23)22-10-21-13)7-4-8-20-15(24)25-9-11-5-2-1-3-6-11/h1-7,10H,8-9H2,(H,20,24)(H,21,22,23).
What are the key properties of benzyl N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl]carbamate?
benzyl N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl]carbamate has a molecular weight of 353.30 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl]carbamate is sourced from PubChem (CID 169472229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).