tert-butyl N-[4-methyl-6-(2-methylphenyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C22H29N3O4 — CID 167014065

IUPACtert-butyl N-[4-methyl-6-(2-methylphenyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1cc(-c2ccccc2C)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C22H29N3O4/c1-14-11-9-10-12-16(14)17-13-15(2)23-18(24-17)25(19(26)28-21(3,4)5)20(27)29-22(6,7)8/h9-13H,1-8H3
InChIKeyVNLLJORNETZXEU-UHFFFAOYSA-N
MW399.49 g/mol
LogP5.44
Rot. Bonds2

About tert-butyl N-[4-methyl-6-(2-methylphenyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[4-methyl-6-(2-methylphenyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 167014065) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is tert-butyl N-[4-methyl-6-(2-methylphenyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-methyl-6-(2-methylphenyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID167014065
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Nametert-butyl N-[4-methyl-6-(2-methylphenyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1cc(-c2ccccc2C)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C22H29N3O4/c1-14-11-9-10-12-16(14)17-13-15(2)23-18(24-17)25(19(26)28-21(3,4)5)20(27)29-22(6,7)8/h9-13H,1-8H3
InChIKeyVNLLJORNETZXEU-UHFFFAOYSA-N
XLogP5.44
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

tert-butyl N-[4-(3-amino-4-pyridinyl)-6-methylpyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 69047258
[4-[2,6-bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 155169753
tert-butyl N-(1,3-dioxoisoindol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 11793055
3-methyl-3-[4-methyl-6-(2-methylphenyl)pyrimidin-2-yl]butan-1-amine
CID 116893087
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
(2S)-2-[[4-(2-methylphenyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 68740222
tert-butyl N-(4-chloropyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 75529918
tert-butyl 4-(2-methylphenyl)benzoate
CID 139686014
tert-butyl N-methoxy-N-(2-methylphenyl)carbamate
CID 54101933
tert-butyl N-(4-iodopyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 73425289
tert-butyl N-[2-(2-methylphenyl)phenyl]carbamate
CID 22288328
tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-formylpyrimidin-4-yl]-N-(4-methylphenyl)carbamate
CID 142394012

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-methyl-6-(2-methylphenyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[4-methyl-6-(2-methylphenyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 167014065) is tert-butyl N-[4-methyl-6-(2-methylphenyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-methyl-6-(2-methylphenyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[4-methyl-6-(2-methylphenyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is Cc1cc(-c2ccccc2C)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[4-methyl-6-(2-methylphenyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is VNLLJORNETZXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-14-11-9-10-12-16(14)17-13-15(2)23-18(24-17)25(19(26)28-21(3,4)5)20(27)29-22(6,7)8/h9-13H,1-8H3.
What are the key properties of tert-butyl N-[4-methyl-6-(2-methylphenyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[4-methyl-6-(2-methylphenyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 399.49 g/mol, XLogP of 5.44, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-methyl-6-(2-methylphenyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 167014065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).