[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl carbamate

C13H12ClN3O2 — CID 174914574

IUPAC[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl carbamate
SMILESCc1cc(-c2ccnc(Cl)n2)ccc1COC(N)=O
InChIInChI=1S/C13H12ClN3O2/c1-8-6-9(11-4-5-16-12(14)17-11)2-3-10(8)7-19-13(15)18/h2-6H,7H2,1H3,(H2,15,18)
InChIKeyBHMFZMVOGDPYKE-UHFFFAOYSA-N
MW277.71 g/mol
LogP2.70
Rot. Bonds3

About [4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl carbamate

[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl carbamate (PubChem CID 174914574) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is [4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl carbamate.

Molecular Properties

Compound Name[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl carbamate
PubChem CID174914574
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Name[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl carbamate
SMILESCc1cc(-c2ccnc(Cl)n2)ccc1COC(N)=O
InChIInChI=1S/C13H12ClN3O2/c1-8-6-9(11-4-5-16-12(14)17-11)2-3-10(8)7-19-13(15)18/h2-6H,7H2,1H3,(H2,15,18)
InChIKeyBHMFZMVOGDPYKE-UHFFFAOYSA-N
XLogP2.70
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl carbamate?
The IUPAC name of [4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl carbamate (CID 174914574) is [4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl carbamate.
What is the SMILES notation for [4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl carbamate?
The canonical SMILES for [4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl carbamate is Cc1cc(-c2ccnc(Cl)n2)ccc1COC(N)=O.
What is the InChIKey of [4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl carbamate?
The InChIKey is BHMFZMVOGDPYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c1-8-6-9(11-4-5-16-12(14)17-11)2-3-10(8)7-19-13(15)18/h2-6H,7H2,1H3,(H2,15,18).
What are the key properties of [4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl carbamate?
[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl carbamate has a molecular weight of 277.71 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl carbamate is sourced from PubChem (CID 174914574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).