1-[2-methyl-4-(2-pyridin-2-ylsulfanylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone

C18H23N5OS — CID 50979593

IUPAC1-[2-methyl-4-(2-pyridin-2-ylsulfanylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
SMILESCC(=O)N1CCc2nc(C)nc(NCCSc3ccccn3)c2CC1
InChIInChI=1S/C18H23N5OS/c1-13-21-16-7-11-23(14(2)24)10-6-15(16)18(22-13)20-9-12-25-17-5-3-4-8-19-17/h3-5,8H,6-7,9-12H2,1-2H3,(H,20,21,22)
InChIKeyUVWLEBILUXLART-UHFFFAOYSA-N
MW357.48 g/mol
LogP2.33
Rot. Bonds5

About 1-[2-methyl-4-(2-pyridin-2-ylsulfanylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone

1-[2-methyl-4-(2-pyridin-2-ylsulfanylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone (PubChem CID 50979593) has the molecular formula C18H23N5OS and a molecular weight of 357.48 g/mol. Its IUPAC name is 1-[2-methyl-4-(2-pyridin-2-ylsulfanylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[2-methyl-4-(2-pyridin-2-ylsulfanylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
PubChem CID50979593
Molecular FormulaC18H23N5OS
Molecular Weight357.48 g/mol
Exact Mass357.16
IUPAC Name1-[2-methyl-4-(2-pyridin-2-ylsulfanylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
SMILESCC(=O)N1CCc2nc(C)nc(NCCSc3ccccn3)c2CC1
InChIInChI=1S/C18H23N5OS/c1-13-21-16-7-11-23(14(2)24)10-6-15(16)18(22-13)20-9-12-25-17-5-3-4-8-19-17/h3-5,8H,6-7,9-12H2,1-2H3,(H,20,21,22)
InChIKeyUVWLEBILUXLART-UHFFFAOYSA-N
XLogP2.33
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-[2-methyl-4-(2-pyridin-2-ylsulfanylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone?
The IUPAC name of 1-[2-methyl-4-(2-pyridin-2-ylsulfanylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone (CID 50979593) is 1-[2-methyl-4-(2-pyridin-2-ylsulfanylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone.
What is the SMILES notation for 1-[2-methyl-4-(2-pyridin-2-ylsulfanylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone?
The canonical SMILES for 1-[2-methyl-4-(2-pyridin-2-ylsulfanylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone is CC(=O)N1CCc2nc(C)nc(NCCSc3ccccn3)c2CC1.
What is the InChIKey of 1-[2-methyl-4-(2-pyridin-2-ylsulfanylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone?
The InChIKey is UVWLEBILUXLART-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5OS/c1-13-21-16-7-11-23(14(2)24)10-6-15(16)18(22-13)20-9-12-25-17-5-3-4-8-19-17/h3-5,8H,6-7,9-12H2,1-2H3,(H,20,21,22).
What are the key properties of 1-[2-methyl-4-(2-pyridin-2-ylsulfanylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone?
1-[2-methyl-4-(2-pyridin-2-ylsulfanylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone has a molecular weight of 357.48 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-(2-pyridin-2-ylsulfanylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone is sourced from PubChem (CID 50979593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).