tert-butyl N-[4-chloro-6-(2,3,6-trimethylphenyl)pyrimidin-2-yl]carbamate

C18H22ClN3O2 — CID 163243893

IUPACtert-butyl N-[4-chloro-6-(2,3,6-trimethylphenyl)pyrimidin-2-yl]carbamate
SMILESCc1ccc(C)c(-c2cc(Cl)nc(NC(=O)OC(C)(C)C)n2)c1C
InChIInChI=1S/C18H22ClN3O2/c1-10-7-8-11(2)15(12(10)3)13-9-14(19)21-16(20-13)22-17(23)24-18(4,5)6/h7-9H,1-6H3,(H,20,21,22,23)
InChIKeyKIKXSGUJRITVDO-UHFFFAOYSA-N
MW347.85 g/mol
LogP5.07
Rot. Bonds2

About tert-butyl N-[4-chloro-6-(2,3,6-trimethylphenyl)pyrimidin-2-yl]carbamate

tert-butyl N-[4-chloro-6-(2,3,6-trimethylphenyl)pyrimidin-2-yl]carbamate (PubChem CID 163243893) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is tert-butyl N-[4-chloro-6-(2,3,6-trimethylphenyl)pyrimidin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-chloro-6-(2,3,6-trimethylphenyl)pyrimidin-2-yl]carbamate
PubChem CID163243893
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Nametert-butyl N-[4-chloro-6-(2,3,6-trimethylphenyl)pyrimidin-2-yl]carbamate
SMILESCc1ccc(C)c(-c2cc(Cl)nc(NC(=O)OC(C)(C)C)n2)c1C
InChIInChI=1S/C18H22ClN3O2/c1-10-7-8-11(2)15(12(10)3)13-9-14(19)21-16(20-13)22-17(23)24-18(4,5)6/h7-9H,1-6H3,(H,20,21,22,23)
InChIKeyKIKXSGUJRITVDO-UHFFFAOYSA-N
XLogP5.07
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.85
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[4-chloro-6-(2,3,6-trimethylphenyl)pyrimidin-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-chloro-6-(2,3,6-trimethylphenyl)pyrimidin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-chloro-6-(2,3,6-trimethylphenyl)pyrimidin-2-yl]carbamate (CID 163243893) is tert-butyl N-[4-chloro-6-(2,3,6-trimethylphenyl)pyrimidin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-chloro-6-(2,3,6-trimethylphenyl)pyrimidin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-chloro-6-(2,3,6-trimethylphenyl)pyrimidin-2-yl]carbamate is Cc1ccc(C)c(-c2cc(Cl)nc(NC(=O)OC(C)(C)C)n2)c1C.
What is the InChIKey of tert-butyl N-[4-chloro-6-(2,3,6-trimethylphenyl)pyrimidin-2-yl]carbamate?
The InChIKey is KIKXSGUJRITVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c1-10-7-8-11(2)15(12(10)3)13-9-14(19)21-16(20-13)22-17(23)24-18(4,5)6/h7-9H,1-6H3,(H,20,21,22,23).
What are the key properties of tert-butyl N-[4-chloro-6-(2,3,6-trimethylphenyl)pyrimidin-2-yl]carbamate?
tert-butyl N-[4-chloro-6-(2,3,6-trimethylphenyl)pyrimidin-2-yl]carbamate has a molecular weight of 347.85 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-chloro-6-(2,3,6-trimethylphenyl)pyrimidin-2-yl]carbamate is sourced from PubChem (CID 163243893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).