tert-butyl N-[4-chloro-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C25H34ClN3O4 — CID 163243251

IUPACtert-butyl N-[4-chloro-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1cccc(C(C)C)c1-c1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)c1C
InChIInChI=1S/C25H34ClN3O4/c1-14(2)17-13-11-12-15(3)18(17)19-16(4)20(26)28-21(27-19)29(22(30)32-24(5,6)7)23(31)33-25(8,9)10/h11-14H,1-10H3
InChIKeyPQHMDBYHVRSWFA-UHFFFAOYSA-N
MW476.02 g/mol
LogP7.21
Rot. Bonds3

About tert-butyl N-[4-chloro-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[4-chloro-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 163243251) has the molecular formula C25H34ClN3O4 and a molecular weight of 476.02 g/mol. Its IUPAC name is tert-butyl N-[4-chloro-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-chloro-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID163243251
Molecular FormulaC25H34ClN3O4
Molecular Weight476.02 g/mol
Exact Mass475.22
IUPAC Nametert-butyl N-[4-chloro-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1cccc(C(C)C)c1-c1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)c1C
InChIInChI=1S/C25H34ClN3O4/c1-14(2)17-13-11-12-15(3)18(17)19-16(4)20(26)28-21(27-19)29(22(30)32-24(5,6)7)23(31)33-25(8,9)10/h11-14H,1-10H3
InChIKeyPQHMDBYHVRSWFA-UHFFFAOYSA-N
XLogP7.21
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.02
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[4-chloro-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-chloro-6-(2,6-dimethylphenyl)-5-propan-2-yloxypyrimidin-2-yl]-N-methylcarbamate
CID 167017306
methyl 3-[[4-chloro-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoate
CID 163242970
tert-butyl N-[(6-bromo-2-pyridinyl)methyl]-N-propan-2-ylcarbamate
CID 87834368
tert-butyl N-[4-methyl-6-(2-methylphenyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 167014065
tert-butyl N-(4-chloropyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 75529918
[4-[2,6-bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 155169753
tert-butyl N-(2-methyl-6-propan-2-ylphenyl)carbamate
CID 65142644
tert-butyl N-[2-[1-(2-methylphenyl)ethylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245604
ditert-butyl 2-(2-methylphenyl)propanedioate
CID 11120338
tert-butyl N-[(1S)-1-(2-chloro-8-methylquinolin-3-yl)ethyl]carbamate
CID 87146008
tert-butyl N-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 118598888
tert-butyl N-[2-(bromomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121232067

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-chloro-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[4-chloro-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 163243251) is tert-butyl N-[4-chloro-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-chloro-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[4-chloro-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is Cc1cccc(C(C)C)c1-c1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)c1C.
What is the InChIKey of tert-butyl N-[4-chloro-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is PQHMDBYHVRSWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN3O4/c1-14(2)17-13-11-12-15(3)18(17)19-16(4)20(26)28-21(27-19)29(22(30)32-24(5,6)7)23(31)33-25(8,9)10/h11-14H,1-10H3.
What are the key properties of tert-butyl N-[4-chloro-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[4-chloro-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 476.02 g/mol, XLogP of 7.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-chloro-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 163243251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).