2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]-N-cyanoacetamide

C20H18ClN5OS — CID 74220581

IUPAC2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]-N-cyanoacetamide
SMILESCCc1c(C)nc(-c2ccc(Cl)s2)nc1Nc1ccc(CC(=O)NC#N)cc1
InChIInChI=1S/C20H18ClN5OS/c1-3-15-12(2)24-20(16-8-9-17(21)28-16)26-19(15)25-14-6-4-13(5-7-14)10-18(27)23-11-22/h4-9H,3,10H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeyMALISWSFHRAQPW-UHFFFAOYSA-N
MW411.92 g/mol
LogP4.61
Rot. Bonds6

About 2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]-N-cyanoacetamide

2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]-N-cyanoacetamide (PubChem CID 74220581) has the molecular formula C20H18ClN5OS and a molecular weight of 411.92 g/mol. Its IUPAC name is 2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]-N-cyanoacetamide.

Molecular Properties

Compound Name2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]-N-cyanoacetamide
PubChem CID74220581
Molecular FormulaC20H18ClN5OS
Molecular Weight411.92 g/mol
Exact Mass411.09
IUPAC Name2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]-N-cyanoacetamide
SMILESCCc1c(C)nc(-c2ccc(Cl)s2)nc1Nc1ccc(CC(=O)NC#N)cc1
InChIInChI=1S/C20H18ClN5OS/c1-3-15-12(2)24-20(16-8-9-17(21)28-16)26-19(15)25-14-6-4-13(5-7-14)10-18(27)23-11-22/h4-9H,3,10H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeyMALISWSFHRAQPW-UHFFFAOYSA-N
XLogP4.61
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.92
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]-N-cyanoacetamide?
The IUPAC name of 2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]-N-cyanoacetamide (CID 74220581) is 2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]-N-cyanoacetamide.
What is the SMILES notation for 2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]-N-cyanoacetamide?
The canonical SMILES for 2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]-N-cyanoacetamide is CCc1c(C)nc(-c2ccc(Cl)s2)nc1Nc1ccc(CC(=O)NC#N)cc1.
What is the InChIKey of 2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]-N-cyanoacetamide?
The InChIKey is MALISWSFHRAQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5OS/c1-3-15-12(2)24-20(16-8-9-17(21)28-16)26-19(15)25-14-6-4-13(5-7-14)10-18(27)23-11-22/h4-9H,3,10H2,1-2H3,(H,23,27)(H,24,25,26).
What are the key properties of 2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]-N-cyanoacetamide?
2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]-N-cyanoacetamide has a molecular weight of 411.92 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]-N-cyanoacetamide is sourced from PubChem (CID 74220581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).