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

C17H20ClN3O2 — CID 176971268

IUPACtert-butyl N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]carbamate
SMILESCc1cccc(C)c1-c1cc(Cl)nc(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C17H20ClN3O2/c1-10-7-6-8-11(2)14(10)12-9-13(18)20-15(19-12)21-16(22)23-17(3,4)5/h6-9H,1-5H3,(H,19,20,21,22)
InChIKeyIAVSCWNNCUXJMW-UHFFFAOYSA-N
MW333.82 g/mol
LogP4.76
Rot. Bonds2

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

tert-butyl N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]carbamate (PubChem CID 176971268) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is tert-butyl N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]carbamate
PubChem CID176971268
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Nametert-butyl N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]carbamate
SMILESCc1cccc(C)c1-c1cc(Cl)nc(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C17H20ClN3O2/c1-10-7-6-8-11(2)14(10)12-9-13(18)20-15(19-12)21-16(22)23-17(3,4)5/h6-9H,1-5H3,(H,19,20,21,22)
InChIKeyIAVSCWNNCUXJMW-UHFFFAOYSA-N
XLogP4.76
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]carbamate (CID 176971268) is tert-butyl N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]carbamate is Cc1cccc(C)c1-c1cc(Cl)nc(NC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]carbamate?
The InChIKey is IAVSCWNNCUXJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c1-10-7-6-8-11(2)14(10)12-9-13(18)20-15(19-12)21-16(22)23-17(3,4)5/h6-9H,1-5H3,(H,19,20,21,22).
What are the key properties of tert-butyl N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]carbamate?
tert-butyl N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]carbamate has a molecular weight of 333.82 g/mol, XLogP of 4.76, 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-(2,6-dimethylphenyl)pyrimidin-2-yl]carbamate is sourced from PubChem (CID 176971268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).