benzyl N-[3-(2,4-dichloropyrimidin-5-yl)prop-2-enyl]carbamate

C15H13Cl2N3O2 — CID 169471267

IUPACbenzyl N-[3-(2,4-dichloropyrimidin-5-yl)prop-2-enyl]carbamate
SMILESO=C(NCC=Cc1cnc(Cl)nc1Cl)OCc1ccccc1
InChIInChI=1S/C15H13Cl2N3O2/c16-13-12(9-19-14(17)20-13)7-4-8-18-15(21)22-10-11-5-2-1-3-6-11/h1-7,9H,8,10H2,(H,18,21)
InChIKeyKKXZMUXNSDGRCQ-UHFFFAOYSA-N
MW338.19 g/mol
LogP3.72
Rot. Bonds5

About benzyl N-[3-(2,4-dichloropyrimidin-5-yl)prop-2-enyl]carbamate

benzyl N-[3-(2,4-dichloropyrimidin-5-yl)prop-2-enyl]carbamate (PubChem CID 169471267) has the molecular formula C15H13Cl2N3O2 and a molecular weight of 338.19 g/mol. Its IUPAC name is benzyl N-[3-(2,4-dichloropyrimidin-5-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(2,4-dichloropyrimidin-5-yl)prop-2-enyl]carbamate
PubChem CID169471267
Molecular FormulaC15H13Cl2N3O2
Molecular Weight338.19 g/mol
Exact Mass337.04
IUPAC Namebenzyl N-[3-(2,4-dichloropyrimidin-5-yl)prop-2-enyl]carbamate
SMILESO=C(NCC=Cc1cnc(Cl)nc1Cl)OCc1ccccc1
InChIInChI=1S/C15H13Cl2N3O2/c16-13-12(9-19-14(17)20-13)7-4-8-18-15(21)22-10-11-5-2-1-3-6-11/h1-7,9H,8,10H2,(H,18,21)
InChIKeyKKXZMUXNSDGRCQ-UHFFFAOYSA-N
XLogP3.72
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[3-(2-chloro-3-pyridinyl)prop-2-enyl]carbamate
CID 169471062
benzyl N-[3-(3-chloro-4-pyridinyl)prop-2-enyl]carbamate
CID 169471067
benzyl N-[3-(3-chloroquinoxalin-6-yl)prop-2-enyl]carbamate
CID 169472338
5-chloro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169471866
benzyl N-(3-naphthalen-1-ylprop-2-enyl)carbamate
CID 169471773
benzyl N-[3-(5-methyl-2-pyridinyl)prop-2-enyl]carbamate
CID 169471077
benzyl N-[3-(6-chloro-3-hydroxy-2-pyridinyl)prop-2-enyl]carbamate
CID 169472695
benzyl N-[3-(2-amino-4-chlorophenyl)prop-2-enyl]carbamate
CID 169471287
2-chloro-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169471850
benzyl N-[3-(2-amino-5-methyl-3-pyridinyl)prop-2-enyl]carbamate
CID 169471246
benzyl N-[3-(6-chloropyridazin-3-yl)prop-2-enyl]carbamate
CID 169472638
benzyl N-[3-(2-sulfamoylphenyl)prop-2-enyl]carbamate
CID 169472018

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(2,4-dichloropyrimidin-5-yl)prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-(2,4-dichloropyrimidin-5-yl)prop-2-enyl]carbamate (CID 169471267) is benzyl N-[3-(2,4-dichloropyrimidin-5-yl)prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[3-(2,4-dichloropyrimidin-5-yl)prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-(2,4-dichloropyrimidin-5-yl)prop-2-enyl]carbamate is O=C(NCC=Cc1cnc(Cl)nc1Cl)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(2,4-dichloropyrimidin-5-yl)prop-2-enyl]carbamate?
The InChIKey is KKXZMUXNSDGRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N3O2/c16-13-12(9-19-14(17)20-13)7-4-8-18-15(21)22-10-11-5-2-1-3-6-11/h1-7,9H,8,10H2,(H,18,21).
What are the key properties of benzyl N-[3-(2,4-dichloropyrimidin-5-yl)prop-2-enyl]carbamate?
benzyl N-[3-(2,4-dichloropyrimidin-5-yl)prop-2-enyl]carbamate has a molecular weight of 338.19 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(2,4-dichloropyrimidin-5-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 169471267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).