methyl 6-(3-cyanophenyl)-4-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C18H16N4O4 — CID 42943947

IUPACmethyl 6-(3-cyanophenyl)-4-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cc(C)on2)C(=O)NC1c1cccc(C#N)c1
InChIInChI=1S/C18H16N4O4/c1-10-7-14(21-26-10)22-11(2)15(17(23)25-3)16(20-18(22)24)13-6-4-5-12(8-13)9-19/h4-8,16H,1-3H3,(H,20,24)
InChIKeyXXFIINDEKOFBQB-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.57
Rot. Bonds3

About methyl 6-(3-cyanophenyl)-4-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate

methyl 6-(3-cyanophenyl)-4-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42943947) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is methyl 6-(3-cyanophenyl)-4-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3-cyanophenyl)-4-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42943947
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Namemethyl 6-(3-cyanophenyl)-4-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cc(C)on2)C(=O)NC1c1cccc(C#N)c1
InChIInChI=1S/C18H16N4O4/c1-10-7-14(21-26-10)22-11(2)15(17(23)25-3)16(20-18(22)24)13-6-4-5-12(8-13)9-19/h4-8,16H,1-3H3,(H,20,24)
InChIKeyXXFIINDEKOFBQB-UHFFFAOYSA-N
XLogP2.57
TPSA108.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 6-(3-cyanophenyl)-4-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

methyl (6R)-6-(3-cyanophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 41462541
methyl (6R)-6-(3-cyanophenyl)-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42031231
methyl (6R)-6-(3-cyanophenyl)-4-methyl-2-oxo-3-(2,2,2-trifluoroethyl)-1,6-dihydropyrimidine-5-carboxylate
CID 30658724
6-(3-cyanophenyl)-3,4-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 42935324
methyl 6-(3-chlorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 18291733
methyl 3-(4-cyanophenyl)-6-[4-(difluoromethoxy)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42935356
methyl 3-(4-methoxyphenyl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 18171059
methyl 6-(3-cyanophenyl)-3-phenyl-4-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 22108565
methyl (6R)-4-methyl-3,6-bis(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650150
N-(3-cyanophenyl)-1-(5-methyl-1,2-oxazol-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 113192666
methyl (6R)-3-(1,3-benzodioxol-5-yl)-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 27174436
methyl (6R)-4-methyl-6-(3-methylphenyl)-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8970083

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-cyanophenyl)-4-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 6-(3-cyanophenyl)-4-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 42943947) is methyl 6-(3-cyanophenyl)-4-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-(3-cyanophenyl)-4-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-(3-cyanophenyl)-4-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(c2cc(C)on2)C(=O)NC1c1cccc(C#N)c1.
What is the InChIKey of methyl 6-(3-cyanophenyl)-4-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is XXFIINDEKOFBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4/c1-10-7-14(21-26-10)22-11(2)15(17(23)25-3)16(20-18(22)24)13-6-4-5-12(8-13)9-19/h4-8,16H,1-3H3,(H,20,24).
What are the key properties of methyl 6-(3-cyanophenyl)-4-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
methyl 6-(3-cyanophenyl)-4-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 352.35 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-cyanophenyl)-4-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42943947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).