tert-butyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C18H24N2O5 — CID 3146869

IUPACtert-butyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1ccc(OC)c(C2NC(=O)NC(C)=C2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H24N2O5/c1-10-14(16(21)25-18(2,3)4)15(20-17(22)19-10)12-9-11(23-5)7-8-13(12)24-6/h7-9,15H,1-6H3,(H2,19,20,22)
InChIKeyNNMFHPIRYSVTDH-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.67
Rot. Bonds4

About tert-butyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

tert-butyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 3146869) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is tert-butyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID3146869
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Nametert-butyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1ccc(OC)c(C2NC(=O)NC(C)=C2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H24N2O5/c1-10-14(16(21)25-18(2,3)4)15(20-17(22)19-10)12-9-11(23-5)7-8-13(12)24-6/h7-9,15H,1-6H3,(H2,19,20,22)
InChIKeyNNMFHPIRYSVTDH-UHFFFAOYSA-N
XLogP2.67
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of tert-butyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 3146869) is tert-butyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for tert-butyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1ccc(OC)c(C2NC(=O)NC(C)=C2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is NNMFHPIRYSVTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-10-14(16(21)25-18(2,3)4)15(20-17(22)19-10)12-9-11(23-5)7-8-13(12)24-6/h7-9,15H,1-6H3,(H2,19,20,22).
What are the key properties of tert-butyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
tert-butyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 3146869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).