N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

C14H15N5O2S — CID 135650107

IUPACN-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1cc(=O)[nH]c(SCC(=O)Nc2[nH]c(C)c(C)c2C#N)n1
InChIInChI=1S/C14H15N5O2S/c1-7-4-11(20)19-14(16-7)22-6-12(21)18-13-10(5-15)8(2)9(3)17-13/h4,17H,6H2,1-3H3,(H,18,21)(H,16,19,20)
InChIKeyDWJZBSICYFGDKU-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.63
Rot. Bonds4

About N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135650107) has the molecular formula C14H15N5O2S and a molecular weight of 317.37 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID135650107
Molecular FormulaC14H15N5O2S
Molecular Weight317.37 g/mol
Exact Mass317.09
IUPAC NameN-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1cc(=O)[nH]c(SCC(=O)Nc2[nH]c(C)c(C)c2C#N)n1
InChIInChI=1S/C14H15N5O2S/c1-7-4-11(20)19-14(16-7)22-6-12(21)18-13-10(5-15)8(2)9(3)17-13/h4,17H,6H2,1-3H3,(H,18,21)(H,16,19,20)
InChIKeyDWJZBSICYFGDKU-UHFFFAOYSA-N
XLogP1.63
TPSA114.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 135650107) is N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is Cc1cc(=O)[nH]c(SCC(=O)Nc2[nH]c(C)c(C)c2C#N)n1.
What is the InChIKey of N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is DWJZBSICYFGDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2S/c1-7-4-11(20)19-14(16-7)22-6-12(21)18-13-10(5-15)8(2)9(3)17-13/h4,17H,6H2,1-3H3,(H,18,21)(H,16,19,20).
What are the key properties of N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 317.37 g/mol, XLogP of 1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135650107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).