tert-butyl 3,4-dimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

C17H22N2O3 — CID 2729461

IUPACtert-butyl 3,4-dimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C(c2ccccc2)NC(=O)N1C
InChIInChI=1S/C17H22N2O3/c1-11-13(15(20)22-17(2,3)4)14(18-16(21)19(11)5)12-9-7-6-8-10-12/h6-10,14H,1-5H3,(H,18,21)
InChIKeyZZPCEDGZCIXQQR-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.00
Rot. Bonds2

About tert-butyl 3,4-dimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

tert-butyl 3,4-dimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 2729461) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is tert-butyl 3,4-dimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,4-dimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID2729461
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Nametert-butyl 3,4-dimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C(c2ccccc2)NC(=O)N1C
InChIInChI=1S/C17H22N2O3/c1-11-13(15(20)22-17(2,3)4)14(18-16(21)19(11)5)12-9-7-6-8-10-12/h6-10,14H,1-5H3,(H,18,21)
InChIKeyZZPCEDGZCIXQQR-UHFFFAOYSA-N
XLogP3.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (6S)-3,4-dimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 721516
3,4-dimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxamide
CID 12924230
2-methoxyethyl (6S)-3,4-dimethyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 9449409
benzyl (6R)-3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 1038416
methyl 6-(4-chlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2855527
methyl (6S)-6-(4-ethylphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 41119288
ethyl 3-ethyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 6613464
methyl (6R)-3,4-dimethyl-6-naphthalen-2-yl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8862720
methyl 4-methyl-3-[4-[(2-methylpropan-2-yl)oxyamino]-4-oxobutyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 71768457
ethyl 3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 5205923
ethyl (6S)-3,4-dimethyl-2-oxo-6-pyridin-3-yl-1,6-dihydropyrimidine-5-carboxylate
CID 40553101
ethyl (6R)-6-(3-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 694277

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,4-dimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of tert-butyl 3,4-dimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (CID 2729461) is tert-butyl 3,4-dimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for tert-butyl 3,4-dimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for tert-butyl 3,4-dimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is CC1=C(C(=O)OC(C)(C)C)C(c2ccccc2)NC(=O)N1C.
What is the InChIKey of tert-butyl 3,4-dimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is ZZPCEDGZCIXQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-11-13(15(20)22-17(2,3)4)14(18-16(21)19(11)5)12-9-7-6-8-10-12/h6-10,14H,1-5H3,(H,18,21).
What are the key properties of tert-butyl 3,4-dimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
tert-butyl 3,4-dimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 302.37 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,4-dimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 2729461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).