tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-N-methylcarbamate

C18H22ClN3O2 — CID 175744139

IUPACtert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-N-methylcarbamate
SMILESCc1cc(-c2cc(Cl)ncn2)ccc1CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H22ClN3O2/c1-12-8-13(15-9-16(19)21-11-20-15)6-7-14(12)10-22(5)17(23)24-18(2,3)4/h6-9,11H,10H2,1-5H3
InChIKeyXUGVGDVDDVVCRD-UHFFFAOYSA-N
MW347.85 g/mol
LogP4.47
Rot. Bonds3

About tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-N-methylcarbamate

tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-N-methylcarbamate (PubChem CID 175744139) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-N-methylcarbamate
PubChem CID175744139
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Nametert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-N-methylcarbamate
SMILESCc1cc(-c2cc(Cl)ncn2)ccc1CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H22ClN3O2/c1-12-8-13(15-9-16(19)21-11-20-15)6-7-14(12)10-22(5)17(23)24-18(2,3)4/h6-9,11H,10H2,1-5H3
InChIKeyXUGVGDVDDVVCRD-UHFFFAOYSA-N
XLogP4.47
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-N-methylcarbamate (CID 175744139) is tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-N-methylcarbamate is Cc1cc(-c2cc(Cl)ncn2)ccc1CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-N-methylcarbamate?
The InChIKey is XUGVGDVDDVVCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c1-12-8-13(15-9-16(19)21-11-20-15)6-7-14(12)10-22(5)17(23)24-18(2,3)4/h6-9,11H,10H2,1-5H3.
What are the key properties of tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-N-methylcarbamate?
tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-N-methylcarbamate has a molecular weight of 347.85 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 175744139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).