tert-butyl 3-(3-chlorophenyl)-5-methyl-2,6-dioxopyrimidine-1-carboxylate

C16H17ClN2O4 — CID 11995395

IUPACtert-butyl 3-(3-chlorophenyl)-5-methyl-2,6-dioxopyrimidine-1-carboxylate
SMILESCc1cn(-c2cccc(Cl)c2)c(=O)n(C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C16H17ClN2O4/c1-10-9-18(12-7-5-6-11(17)8-12)14(21)19(13(10)20)15(22)23-16(2,3)4/h5-9H,1-4H3
InChIKeyMKOWOMKLIHQDHG-UHFFFAOYSA-N
MW336.78 g/mol
LogP2.74
Rot. Bonds1

About tert-butyl 3-(3-chlorophenyl)-5-methyl-2,6-dioxopyrimidine-1-carboxylate

tert-butyl 3-(3-chlorophenyl)-5-methyl-2,6-dioxopyrimidine-1-carboxylate (PubChem CID 11995395) has the molecular formula C16H17ClN2O4 and a molecular weight of 336.78 g/mol. Its IUPAC name is tert-butyl 3-(3-chlorophenyl)-5-methyl-2,6-dioxopyrimidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-chlorophenyl)-5-methyl-2,6-dioxopyrimidine-1-carboxylate
PubChem CID11995395
Molecular FormulaC16H17ClN2O4
Molecular Weight336.78 g/mol
Exact Mass336.09
IUPAC Nametert-butyl 3-(3-chlorophenyl)-5-methyl-2,6-dioxopyrimidine-1-carboxylate
SMILESCc1cn(-c2cccc(Cl)c2)c(=O)n(C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C16H17ClN2O4/c1-10-9-18(12-7-5-6-11(17)8-12)14(21)19(13(10)20)15(22)23-16(2,3)4/h5-9H,1-4H3
InChIKeyMKOWOMKLIHQDHG-UHFFFAOYSA-N
XLogP2.74
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-chlorophenyl)-5-methyl-2,6-dioxopyrimidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-chlorophenyl)-5-methyl-2,6-dioxopyrimidine-1-carboxylate (CID 11995395) is tert-butyl 3-(3-chlorophenyl)-5-methyl-2,6-dioxopyrimidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-chlorophenyl)-5-methyl-2,6-dioxopyrimidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-chlorophenyl)-5-methyl-2,6-dioxopyrimidine-1-carboxylate is Cc1cn(-c2cccc(Cl)c2)c(=O)n(C(=O)OC(C)(C)C)c1=O.
What is the InChIKey of tert-butyl 3-(3-chlorophenyl)-5-methyl-2,6-dioxopyrimidine-1-carboxylate?
The InChIKey is MKOWOMKLIHQDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O4/c1-10-9-18(12-7-5-6-11(17)8-12)14(21)19(13(10)20)15(22)23-16(2,3)4/h5-9H,1-4H3.
What are the key properties of tert-butyl 3-(3-chlorophenyl)-5-methyl-2,6-dioxopyrimidine-1-carboxylate?
tert-butyl 3-(3-chlorophenyl)-5-methyl-2,6-dioxopyrimidine-1-carboxylate has a molecular weight of 336.78 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-chlorophenyl)-5-methyl-2,6-dioxopyrimidine-1-carboxylate is sourced from PubChem (CID 11995395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).