2-(3-methyltriazol-4-yl)ethyl 1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate

C14H14N6O4 — CID 167890316

IUPAC2-(3-methyltriazol-4-yl)ethyl 1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCn1nncc1CCOC(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H14N6O4/c1-19-11-10(12(21)17-14(19)23)5-8(6-15-11)13(22)24-4-3-9-7-16-18-20(9)2/h5-7H,3-4H2,1-2H3,(H,17,21,23)
InChIKeyDDUNKRZVZSXXRM-UHFFFAOYSA-N
MW330.30 g/mol
LogP-0.85
Rot. Bonds4

About 2-(3-methyltriazol-4-yl)ethyl 1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate

2-(3-methyltriazol-4-yl)ethyl 1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 167890316) has the molecular formula C14H14N6O4 and a molecular weight of 330.30 g/mol. Its IUPAC name is 2-(3-methyltriazol-4-yl)ethyl 1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-(3-methyltriazol-4-yl)ethyl 1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID167890316
Molecular FormulaC14H14N6O4
Molecular Weight330.30 g/mol
Exact Mass330.11
IUPAC Name2-(3-methyltriazol-4-yl)ethyl 1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCn1nncc1CCOC(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H14N6O4/c1-19-11-10(12(21)17-14(19)23)5-8(6-15-11)13(22)24-4-3-9-7-16-18-20(9)2/h5-7H,3-4H2,1-2H3,(H,17,21,23)
InChIKeyDDUNKRZVZSXXRM-UHFFFAOYSA-N
XLogP-0.85
TPSA124.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyltriazol-4-yl)ethyl 1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 2-(3-methyltriazol-4-yl)ethyl 1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate (CID 167890316) is 2-(3-methyltriazol-4-yl)ethyl 1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-(3-methyltriazol-4-yl)ethyl 1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 2-(3-methyltriazol-4-yl)ethyl 1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate is Cn1nncc1CCOC(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C.
What is the InChIKey of 2-(3-methyltriazol-4-yl)ethyl 1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is DDUNKRZVZSXXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O4/c1-19-11-10(12(21)17-14(19)23)5-8(6-15-11)13(22)24-4-3-9-7-16-18-20(9)2/h5-7H,3-4H2,1-2H3,(H,17,21,23).
What are the key properties of 2-(3-methyltriazol-4-yl)ethyl 1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate?
2-(3-methyltriazol-4-yl)ethyl 1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 330.30 g/mol, XLogP of -0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyltriazol-4-yl)ethyl 1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 167890316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).