ethyl 1-methyl-2-(3-methyl-1,2,4-triazol-1-yl)-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate

C18H19N5O4 — CID 58739081

IUPACethyl 1-methyl-2-(3-methyl-1,2,4-triazol-1-yl)-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(-n2cnc(C)n2)n(C)c(=O)c1OCc1ccccc1
InChIInChI=1S/C18H19N5O4/c1-4-26-17(25)14-15(27-10-13-8-6-5-7-9-13)16(24)22(3)18(20-14)23-11-19-12(2)21-23/h5-9,11H,4,10H2,1-3H3
InChIKeyIMSZRCQMQDDQCV-UHFFFAOYSA-N
MW369.38 g/mol
LogP1.43
Rot. Bonds6

About ethyl 1-methyl-2-(3-methyl-1,2,4-triazol-1-yl)-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate

ethyl 1-methyl-2-(3-methyl-1,2,4-triazol-1-yl)-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate (PubChem CID 58739081) has the molecular formula C18H19N5O4 and a molecular weight of 369.38 g/mol. Its IUPAC name is ethyl 1-methyl-2-(3-methyl-1,2,4-triazol-1-yl)-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-2-(3-methyl-1,2,4-triazol-1-yl)-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate
PubChem CID58739081
Molecular FormulaC18H19N5O4
Molecular Weight369.38 g/mol
Exact Mass369.14
IUPAC Nameethyl 1-methyl-2-(3-methyl-1,2,4-triazol-1-yl)-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(-n2cnc(C)n2)n(C)c(=O)c1OCc1ccccc1
InChIInChI=1S/C18H19N5O4/c1-4-26-17(25)14-15(27-10-13-8-6-5-7-9-13)16(24)22(3)18(20-14)23-11-19-12(2)21-23/h5-9,11H,4,10H2,1-3H3
InChIKeyIMSZRCQMQDDQCV-UHFFFAOYSA-N
XLogP1.43
TPSA101.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-2-(3-methyl-1,2,4-triazol-1-yl)-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate?
The IUPAC name of ethyl 1-methyl-2-(3-methyl-1,2,4-triazol-1-yl)-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate (CID 58739081) is ethyl 1-methyl-2-(3-methyl-1,2,4-triazol-1-yl)-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-2-(3-methyl-1,2,4-triazol-1-yl)-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-2-(3-methyl-1,2,4-triazol-1-yl)-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate is CCOC(=O)c1nc(-n2cnc(C)n2)n(C)c(=O)c1OCc1ccccc1.
What is the InChIKey of ethyl 1-methyl-2-(3-methyl-1,2,4-triazol-1-yl)-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate?
The InChIKey is IMSZRCQMQDDQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4/c1-4-26-17(25)14-15(27-10-13-8-6-5-7-9-13)16(24)22(3)18(20-14)23-11-19-12(2)21-23/h5-9,11H,4,10H2,1-3H3.
What are the key properties of ethyl 1-methyl-2-(3-methyl-1,2,4-triazol-1-yl)-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate?
ethyl 1-methyl-2-(3-methyl-1,2,4-triazol-1-yl)-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate has a molecular weight of 369.38 g/mol, XLogP of 1.43, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-2-(3-methyl-1,2,4-triazol-1-yl)-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate is sourced from PubChem (CID 58739081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).