2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide

C19H20N4O3S — CID 8955231

IUPAC2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
SMILESCc1ccc(SCCNC(=O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)cc1
InChIInChI=1S/C19H20N4O3S/c1-13-4-6-14(7-5-13)27-10-8-21-17(24)12-23-18(25)15(11-20)16-3-2-9-22(16)19(23)26/h4-7H,2-3,8-10,12H2,1H3,(H,21,24)
InChIKeyVAYASKMMKUOODC-UHFFFAOYSA-N
MW384.46 g/mol
LogP1.04
Rot. Bonds6

About 2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide

2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide (PubChem CID 8955231) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is 2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide.

Molecular Properties

Compound Name2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
PubChem CID8955231
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
SMILESCc1ccc(SCCNC(=O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)cc1
InChIInChI=1S/C19H20N4O3S/c1-13-4-6-14(7-5-13)27-10-8-21-17(24)12-23-18(25)15(11-20)16-3-2-9-22(16)19(23)26/h4-7H,2-3,8-10,12H2,1H3,(H,21,24)
InChIKeyVAYASKMMKUOODC-UHFFFAOYSA-N
XLogP1.04
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The IUPAC name of 2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide (CID 8955231) is 2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide.
What is the SMILES notation for 2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The canonical SMILES for 2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide is Cc1ccc(SCCNC(=O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)cc1.
What is the InChIKey of 2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The InChIKey is VAYASKMMKUOODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-13-4-6-14(7-5-13)27-10-8-21-17(24)12-23-18(25)15(11-20)16-3-2-9-22(16)19(23)26/h4-7H,2-3,8-10,12H2,1H3,(H,21,24).
What are the key properties of 2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide has a molecular weight of 384.46 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide is sourced from PubChem (CID 8955231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).