[2-(3-chloro-4-fluorophenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl] N,N-dimethylcarbamate

C17H17ClFN3O2 — CID 2730167

IUPAC[2-(3-chloro-4-fluorophenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl] N,N-dimethylcarbamate
SMILESC=CCc1c(C)nc(-c2ccc(F)c(Cl)c2)nc1OC(=O)N(C)C
InChIInChI=1S/C17H17ClFN3O2/c1-5-6-12-10(2)20-15(11-7-8-14(19)13(18)9-11)21-16(12)24-17(23)22(3)4/h5,7-9H,1,6H2,2-4H3
InChIKeyJWFSBIWGJYUFOD-UHFFFAOYSA-N
MW349.79 g/mol
LogP4.03
Rot. Bonds4

About [2-(3-chloro-4-fluorophenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl] N,N-dimethylcarbamate

[2-(3-chloro-4-fluorophenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl] N,N-dimethylcarbamate (PubChem CID 2730167) has the molecular formula C17H17ClFN3O2 and a molecular weight of 349.79 g/mol. Its IUPAC name is [2-(3-chloro-4-fluorophenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[2-(3-chloro-4-fluorophenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl] N,N-dimethylcarbamate
PubChem CID2730167
Molecular FormulaC17H17ClFN3O2
Molecular Weight349.79 g/mol
Exact Mass349.10
IUPAC Name[2-(3-chloro-4-fluorophenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl] N,N-dimethylcarbamate
SMILESC=CCc1c(C)nc(-c2ccc(F)c(Cl)c2)nc1OC(=O)N(C)C
InChIInChI=1S/C17H17ClFN3O2/c1-5-6-12-10(2)20-15(11-7-8-14(19)13(18)9-11)21-16(12)24-17(23)22(3)4/h5,7-9H,1,6H2,2-4H3
InChIKeyJWFSBIWGJYUFOD-UHFFFAOYSA-N
XLogP4.03
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.79
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluorophenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl] N,N-dimethylcarbamate?
The IUPAC name of [2-(3-chloro-4-fluorophenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl] N,N-dimethylcarbamate (CID 2730167) is [2-(3-chloro-4-fluorophenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [2-(3-chloro-4-fluorophenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl] N,N-dimethylcarbamate?
The canonical SMILES for [2-(3-chloro-4-fluorophenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl] N,N-dimethylcarbamate is C=CCc1c(C)nc(-c2ccc(F)c(Cl)c2)nc1OC(=O)N(C)C.
What is the InChIKey of [2-(3-chloro-4-fluorophenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl] N,N-dimethylcarbamate?
The InChIKey is JWFSBIWGJYUFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O2/c1-5-6-12-10(2)20-15(11-7-8-14(19)13(18)9-11)21-16(12)24-17(23)22(3)4/h5,7-9H,1,6H2,2-4H3.
What are the key properties of [2-(3-chloro-4-fluorophenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl] N,N-dimethylcarbamate?
[2-(3-chloro-4-fluorophenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl] N,N-dimethylcarbamate has a molecular weight of 349.79 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluorophenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 2730167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).