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

C17H26ClN3O4 — CID 118598888

IUPACtert-butyl N-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)c1c(Cl)ncnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H26ClN3O4/c1-10(2)11-12(18)19-9-20-13(11)21(14(22)24-16(3,4)5)15(23)25-17(6,7)8/h9-10H,1-8H3
InChIKeyGMBPFGUKIVJVMY-UHFFFAOYSA-N
MW371.87 g/mol
LogP4.93
Rot. Bonds2

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

tert-butyl N-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 118598888) has the molecular formula C17H26ClN3O4 and a molecular weight of 371.87 g/mol. Its IUPAC name is tert-butyl N-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID118598888
Molecular FormulaC17H26ClN3O4
Molecular Weight371.87 g/mol
Exact Mass371.16
IUPAC Nametert-butyl N-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)c1c(Cl)ncnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H26ClN3O4/c1-10(2)11-12(18)19-9-20-13(11)21(14(22)24-16(3,4)5)15(23)25-17(6,7)8/h9-10H,1-8H3
InChIKeyGMBPFGUKIVJVMY-UHFFFAOYSA-N
XLogP4.93
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[6-chloro-5-(difluoromethoxy)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 129071446
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-quinazolin-4-ylcarbamate
CID 174779366
tert-butyl N-(3,6-dichloro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 146285398
tert-butyl N-(3-bromo-6-chloropyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 118248910
N'-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-N,N,N'-trimethylethane-1,2-diamine
CID 55231244
tert-butyl N-[6-chloro-5-(2,2-diethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(2,2-diethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 167649232
tert-butyl N-[2-chloro-5-(difluoromethoxy)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 169119389
methyl 3-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]propanoate
CID 55229687
tert-butyl N-[6-chloro-5-(2,2-difluoro-1-hydroxypropyl)pyrimidin-4-yl]carbamate
CID 178041415
3-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]-N,N-dimethylpropanamide
CID 63730180
N-tert-butyl-2-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]acetamide
CID 113293277
6-chloro-N-(2-methoxyethyl)-N-(3-methoxypropyl)-5-propan-2-ylpyrimidin-4-amine
CID 63728311

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 118598888) is tert-butyl N-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)c1c(Cl)ncnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is GMBPFGUKIVJVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3O4/c1-10(2)11-12(18)19-9-20-13(11)21(14(22)24-16(3,4)5)15(23)25-17(6,7)8/h9-10H,1-8H3.
What are the key properties of tert-butyl N-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 371.87 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 118598888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).