tert-butyl N-(2-methyl-6-phenyl-1,2-dihydropyrimidin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C21H29N3O4 — CID 154987475

IUPACtert-butyl N-(2-methyl-6-phenyl-1,2-dihydropyrimidin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC1N=CC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=C(c2ccccc2)N1
InChIInChI=1S/C21H29N3O4/c1-14-22-13-16(17(23-14)15-11-9-8-10-12-15)24(18(25)27-20(2,3)4)19(26)28-21(5,6)7/h8-14,23H,1-7H3
InChIKeyALGDGKWWCRYTOQ-UHFFFAOYSA-N
MW387.48 g/mol
LogP4.55
Rot. Bonds2

About tert-butyl N-(2-methyl-6-phenyl-1,2-dihydropyrimidin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-(2-methyl-6-phenyl-1,2-dihydropyrimidin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 154987475) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is tert-butyl N-(2-methyl-6-phenyl-1,2-dihydropyrimidin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-methyl-6-phenyl-1,2-dihydropyrimidin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID154987475
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Nametert-butyl N-(2-methyl-6-phenyl-1,2-dihydropyrimidin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC1N=CC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=C(c2ccccc2)N1
InChIInChI=1S/C21H29N3O4/c1-14-22-13-16(17(23-14)15-11-9-8-10-12-15)24(18(25)27-20(2,3)4)19(26)28-21(5,6)7/h8-14,23H,1-7H3
InChIKeyALGDGKWWCRYTOQ-UHFFFAOYSA-N
XLogP4.55
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-methyl-6-phenyl-1,2-dihydropyrimidin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-(2-methyl-6-phenyl-1,2-dihydropyrimidin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 154987475) is tert-butyl N-(2-methyl-6-phenyl-1,2-dihydropyrimidin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-methyl-6-phenyl-1,2-dihydropyrimidin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-(2-methyl-6-phenyl-1,2-dihydropyrimidin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC1N=CC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=C(c2ccccc2)N1.
What is the InChIKey of tert-butyl N-(2-methyl-6-phenyl-1,2-dihydropyrimidin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is ALGDGKWWCRYTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-14-22-13-16(17(23-14)15-11-9-8-10-12-15)24(18(25)27-20(2,3)4)19(26)28-21(5,6)7/h8-14,23H,1-7H3.
What are the key properties of tert-butyl N-(2-methyl-6-phenyl-1,2-dihydropyrimidin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-(2-methyl-6-phenyl-1,2-dihydropyrimidin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 387.48 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-methyl-6-phenyl-1,2-dihydropyrimidin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 154987475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).