[4-[2,6-bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

C18H20ClN3O4 — CID 155169753

IUPAC[4-[2,6-bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
SMILES[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cc(Cl)nc(N(C(=O)O)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C18H20ClN3O4/c1-10-7-6-8-11(2)14(10)12-9-13(19)21-15(20-12)22(16(23)24)17(25)26-18(3,4)5/h6-9H,1-5H3,(H,23,24)/i1D3,2D3
InChIKeyVNLOMBXVEZNWPS-WFGJKAKNSA-N
MW383.86 g/mol
LogP4.83
Rot. Bonds4

About [4-[2,6-bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

[4-[2,6-bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (PubChem CID 155169753) has the molecular formula C18H20ClN3O4 and a molecular weight of 383.86 g/mol. Its IUPAC name is [4-[2,6-bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.

Molecular Properties

Compound Name[4-[2,6-bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
PubChem CID155169753
Molecular FormulaC18H20ClN3O4
Molecular Weight383.86 g/mol
Exact Mass383.15
IUPAC Name[4-[2,6-bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
SMILES[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cc(Cl)nc(N(C(=O)O)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C18H20ClN3O4/c1-10-7-6-8-11(2)14(10)12-9-13(19)21-15(20-12)22(16(23)24)17(25)26-18(3,4)5/h6-9H,1-5H3,(H,23,24)/i1D3,2D3
InChIKeyVNLOMBXVEZNWPS-WFGJKAKNSA-N
XLogP4.83
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.86
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-[2,6-bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid with MolForge

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Related Compounds

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
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
tert-butyl N-(3,6-dichloro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 146285398
tert-butyl N,N-bis(3-chlorophenyl)carbamate
CID 139244881
(6-chloro-3-methoxypyrazin-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 170328874
tert-butyl N-[4-chloro-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]-N-[1-(4-fluorophenyl)ethyl]carbamate
CID 123863506
tert-butyl N-(6-fluoro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58402559
tert-butyl N,N-di(ethyl)carbamate;carbanide;2,6-dichloropyridine;samarium(3+)
CID 177207292
tert-butyl N-[(6-chloro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133058135
6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl hydrogen carbonate
CID 174857141
tert-butyl N-[4-chloro-6-(2,6-dimethylphenyl)-5-propan-2-yloxypyrimidin-2-yl]-N-methylcarbamate
CID 167017306

Frequently Asked Questions

What is the IUPAC name of [4-[2,6-bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The IUPAC name of [4-[2,6-bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (CID 155169753) is [4-[2,6-bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.
What is the SMILES notation for [4-[2,6-bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The canonical SMILES for [4-[2,6-bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is [2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cc(Cl)nc(N(C(=O)O)C(=O)OC(C)(C)C)n1.
What is the InChIKey of [4-[2,6-bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The InChIKey is VNLOMBXVEZNWPS-WFGJKAKNSA-N. The full InChI is InChI=1S/C18H20ClN3O4/c1-10-7-6-8-11(2)14(10)12-9-13(19)21-15(20-12)22(16(23)24)17(25)26-18(3,4)5/h6-9H,1-5H3,(H,23,24)/i1D3,2D3.
What are the key properties of [4-[2,6-bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
[4-[2,6-bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid has a molecular weight of 383.86 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,6-bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is sourced from PubChem (CID 155169753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).