tert-butyl N-[4-chloro-6-(2,6-dimethylphenyl)-5-propan-2-yloxypyrimidin-2-yl]-N-methylcarbamate

C21H28ClN3O3 — CID 167017306

IUPACtert-butyl N-[4-chloro-6-(2,6-dimethylphenyl)-5-propan-2-yloxypyrimidin-2-yl]-N-methylcarbamate
SMILESCc1cccc(C)c1-c1nc(N(C)C(=O)OC(C)(C)C)nc(Cl)c1OC(C)C
InChIInChI=1S/C21H28ClN3O3/c1-12(2)27-17-16(15-13(3)10-9-11-14(15)4)23-19(24-18(17)22)25(8)20(26)28-21(5,6)7/h9-12H,1-8H3
InChIKeyKKCILZVRUINYJW-UHFFFAOYSA-N
MW405.93 g/mol
LogP5.57
Rot. Bonds4

About tert-butyl N-[4-chloro-6-(2,6-dimethylphenyl)-5-propan-2-yloxypyrimidin-2-yl]-N-methylcarbamate

tert-butyl N-[4-chloro-6-(2,6-dimethylphenyl)-5-propan-2-yloxypyrimidin-2-yl]-N-methylcarbamate (PubChem CID 167017306) has the molecular formula C21H28ClN3O3 and a molecular weight of 405.93 g/mol. Its IUPAC name is tert-butyl N-[4-chloro-6-(2,6-dimethylphenyl)-5-propan-2-yloxypyrimidin-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-chloro-6-(2,6-dimethylphenyl)-5-propan-2-yloxypyrimidin-2-yl]-N-methylcarbamate
PubChem CID167017306
Molecular FormulaC21H28ClN3O3
Molecular Weight405.93 g/mol
Exact Mass405.18
IUPAC Nametert-butyl N-[4-chloro-6-(2,6-dimethylphenyl)-5-propan-2-yloxypyrimidin-2-yl]-N-methylcarbamate
SMILESCc1cccc(C)c1-c1nc(N(C)C(=O)OC(C)(C)C)nc(Cl)c1OC(C)C
InChIInChI=1S/C21H28ClN3O3/c1-12(2)27-17-16(15-13(3)10-9-11-14(15)4)23-19(24-18(17)22)25(8)20(26)28-21(5,6)7/h9-12H,1-8H3
InChIKeyKKCILZVRUINYJW-UHFFFAOYSA-N
XLogP5.57
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.93
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-chloro-6-(2,6-dimethylphenyl)-5-propan-2-yloxypyrimidin-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-chloro-6-(2,6-dimethylphenyl)-5-propan-2-yloxypyrimidin-2-yl]-N-methylcarbamate (CID 167017306) is tert-butyl N-[4-chloro-6-(2,6-dimethylphenyl)-5-propan-2-yloxypyrimidin-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-chloro-6-(2,6-dimethylphenyl)-5-propan-2-yloxypyrimidin-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-chloro-6-(2,6-dimethylphenyl)-5-propan-2-yloxypyrimidin-2-yl]-N-methylcarbamate is Cc1cccc(C)c1-c1nc(N(C)C(=O)OC(C)(C)C)nc(Cl)c1OC(C)C.
What is the InChIKey of tert-butyl N-[4-chloro-6-(2,6-dimethylphenyl)-5-propan-2-yloxypyrimidin-2-yl]-N-methylcarbamate?
The InChIKey is KKCILZVRUINYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O3/c1-12(2)27-17-16(15-13(3)10-9-11-14(15)4)23-19(24-18(17)22)25(8)20(26)28-21(5,6)7/h9-12H,1-8H3.
What are the key properties of tert-butyl N-[4-chloro-6-(2,6-dimethylphenyl)-5-propan-2-yloxypyrimidin-2-yl]-N-methylcarbamate?
tert-butyl N-[4-chloro-6-(2,6-dimethylphenyl)-5-propan-2-yloxypyrimidin-2-yl]-N-methylcarbamate has a molecular weight of 405.93 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-chloro-6-(2,6-dimethylphenyl)-5-propan-2-yloxypyrimidin-2-yl]-N-methylcarbamate is sourced from PubChem (CID 167017306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).