2-[6-(methoxymethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanylacetonitrile

C13H14N4O3S — CID 26844601

IUPAC2-[6-(methoxymethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanylacetonitrile
SMILESCOCc1cnc2c(c1SCC#N)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C13H14N4O3S/c1-16-11-9(12(18)17(2)13(16)19)10(21-5-4-14)8(6-15-11)7-20-3/h6H,5,7H2,1-3H3
InChIKeyUBUQOJKIQQCSIR-UHFFFAOYSA-N
MW306.35 g/mol
LogP0.39
Rot. Bonds4

About 2-[6-(methoxymethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanylacetonitrile

2-[6-(methoxymethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanylacetonitrile (PubChem CID 26844601) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 2-[6-(methoxymethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[6-(methoxymethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanylacetonitrile
PubChem CID26844601
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name2-[6-(methoxymethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanylacetonitrile
SMILESCOCc1cnc2c(c1SCC#N)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C13H14N4O3S/c1-16-11-9(12(18)17(2)13(16)19)10(21-5-4-14)8(6-15-11)7-20-3/h6H,5,7H2,1-3H3
InChIKeyUBUQOJKIQQCSIR-UHFFFAOYSA-N
XLogP0.39
TPSA89.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(methoxymethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanylacetonitrile?
The IUPAC name of 2-[6-(methoxymethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanylacetonitrile (CID 26844601) is 2-[6-(methoxymethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanylacetonitrile.
What is the SMILES notation for 2-[6-(methoxymethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanylacetonitrile?
The canonical SMILES for 2-[6-(methoxymethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanylacetonitrile is COCc1cnc2c(c1SCC#N)c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-[6-(methoxymethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanylacetonitrile?
The InChIKey is UBUQOJKIQQCSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-16-11-9(12(18)17(2)13(16)19)10(21-5-4-14)8(6-15-11)7-20-3/h6H,5,7H2,1-3H3.
What are the key properties of 2-[6-(methoxymethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanylacetonitrile?
2-[6-(methoxymethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanylacetonitrile has a molecular weight of 306.35 g/mol, XLogP of 0.39, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(methoxymethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanylacetonitrile is sourced from PubChem (CID 26844601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).