2-[5-chloro-4-(deuterioamino)-6-(3-methoxycarbonylpyridin-1-ium-1-yl)pyrimidin-2-yl]sulfanylacetic acid

C13H12ClN4O4S+ — CID 59039657

IUPAC2-[5-chloro-4-(deuterioamino)-6-(3-methoxycarbonylpyridin-1-ium-1-yl)pyrimidin-2-yl]sulfanylacetic acid
SMILES[2H]Nc1nc(SCC(=O)O)nc(-[n+]2cccc(C(=O)OC)c2)c1Cl
InChIInChI=1S/C13H11ClN4O4S/c1-22-12(21)7-3-2-4-18(5-7)11-9(14)10(15)16-13(17-11)23-6-8(19)20/h2-5H,6H2,1H3,(H2-,15,16,17,19,20)/p+1/i/hD
InChIKeyYSHIQASKKDWPCH-DYCDLGHISA-O
MW356.79 g/mol
LogP0.95
Rot. Bonds6

About 2-[5-chloro-4-(deuterioamino)-6-(3-methoxycarbonylpyridin-1-ium-1-yl)pyrimidin-2-yl]sulfanylacetic acid

2-[5-chloro-4-(deuterioamino)-6-(3-methoxycarbonylpyridin-1-ium-1-yl)pyrimidin-2-yl]sulfanylacetic acid (PubChem CID 59039657) has the molecular formula C13H12ClN4O4S+ and a molecular weight of 356.79 g/mol. Its IUPAC name is 2-[5-chloro-4-(deuterioamino)-6-(3-methoxycarbonylpyridin-1-ium-1-yl)pyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-chloro-4-(deuterioamino)-6-(3-methoxycarbonylpyridin-1-ium-1-yl)pyrimidin-2-yl]sulfanylacetic acid
PubChem CID59039657
Molecular FormulaC13H12ClN4O4S+
Molecular Weight356.79 g/mol
Exact Mass356.03
IUPAC Name2-[5-chloro-4-(deuterioamino)-6-(3-methoxycarbonylpyridin-1-ium-1-yl)pyrimidin-2-yl]sulfanylacetic acid
SMILES[2H]Nc1nc(SCC(=O)O)nc(-[n+]2cccc(C(=O)OC)c2)c1Cl
InChIInChI=1S/C13H11ClN4O4S/c1-22-12(21)7-3-2-4-18(5-7)11-9(14)10(15)16-13(17-11)23-6-8(19)20/h2-5H,6H2,1H3,(H2-,15,16,17,19,20)/p+1/i/hD
InChIKeyYSHIQASKKDWPCH-DYCDLGHISA-O
XLogP0.95
TPSA119.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.79
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-4-(deuterioamino)-6-(3-methoxycarbonylpyridin-1-ium-1-yl)pyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-chloro-4-(deuterioamino)-6-(3-methoxycarbonylpyridin-1-ium-1-yl)pyrimidin-2-yl]sulfanylacetic acid (CID 59039657) is 2-[5-chloro-4-(deuterioamino)-6-(3-methoxycarbonylpyridin-1-ium-1-yl)pyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-chloro-4-(deuterioamino)-6-(3-methoxycarbonylpyridin-1-ium-1-yl)pyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-chloro-4-(deuterioamino)-6-(3-methoxycarbonylpyridin-1-ium-1-yl)pyrimidin-2-yl]sulfanylacetic acid is [2H]Nc1nc(SCC(=O)O)nc(-[n+]2cccc(C(=O)OC)c2)c1Cl.
What is the InChIKey of 2-[5-chloro-4-(deuterioamino)-6-(3-methoxycarbonylpyridin-1-ium-1-yl)pyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is YSHIQASKKDWPCH-DYCDLGHISA-O. The full InChI is InChI=1S/C13H11ClN4O4S/c1-22-12(21)7-3-2-4-18(5-7)11-9(14)10(15)16-13(17-11)23-6-8(19)20/h2-5H,6H2,1H3,(H2-,15,16,17,19,20)/p+1/i/hD.
What are the key properties of 2-[5-chloro-4-(deuterioamino)-6-(3-methoxycarbonylpyridin-1-ium-1-yl)pyrimidin-2-yl]sulfanylacetic acid?
2-[5-chloro-4-(deuterioamino)-6-(3-methoxycarbonylpyridin-1-ium-1-yl)pyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 356.79 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-4-(deuterioamino)-6-(3-methoxycarbonylpyridin-1-ium-1-yl)pyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 59039657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).