1-methyl-3-[(6-methylpyrimidin-4-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]azepine-4,10-dione

C16H18N4O2 — CID 157120755

IUPAC1-methyl-3-[(6-methylpyrimidin-4-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]azepine-4,10-dione
SMILESCc1cc(Nc2cc(C)c3n(c2=O)CCCCC3=O)ncn1
InChIInChI=1S/C16H18N4O2/c1-10-7-12(19-14-8-11(2)17-9-18-14)16(22)20-6-4-3-5-13(21)15(10)20/h7-9H,3-6H2,1-2H3,(H,17,18,19)
InChIKeyLTZHPDHICNWWQU-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.37
Rot. Bonds2

About 1-methyl-3-[(6-methylpyrimidin-4-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]azepine-4,10-dione

1-methyl-3-[(6-methylpyrimidin-4-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]azepine-4,10-dione (PubChem CID 157120755) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 1-methyl-3-[(6-methylpyrimidin-4-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]azepine-4,10-dione.

Molecular Properties

Compound Name1-methyl-3-[(6-methylpyrimidin-4-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]azepine-4,10-dione
PubChem CID157120755
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name1-methyl-3-[(6-methylpyrimidin-4-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]azepine-4,10-dione
SMILESCc1cc(Nc2cc(C)c3n(c2=O)CCCCC3=O)ncn1
InChIInChI=1S/C16H18N4O2/c1-10-7-12(19-14-8-11(2)17-9-18-14)16(22)20-6-4-3-5-13(21)15(10)20/h7-9H,3-6H2,1-2H3,(H,17,18,19)
InChIKeyLTZHPDHICNWWQU-UHFFFAOYSA-N
XLogP2.37
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(6-methylpyrimidin-4-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]azepine-4,10-dione?
The IUPAC name of 1-methyl-3-[(6-methylpyrimidin-4-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]azepine-4,10-dione (CID 157120755) is 1-methyl-3-[(6-methylpyrimidin-4-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]azepine-4,10-dione.
What is the SMILES notation for 1-methyl-3-[(6-methylpyrimidin-4-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]azepine-4,10-dione?
The canonical SMILES for 1-methyl-3-[(6-methylpyrimidin-4-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]azepine-4,10-dione is Cc1cc(Nc2cc(C)c3n(c2=O)CCCCC3=O)ncn1.
What is the InChIKey of 1-methyl-3-[(6-methylpyrimidin-4-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]azepine-4,10-dione?
The InChIKey is LTZHPDHICNWWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-10-7-12(19-14-8-11(2)17-9-18-14)16(22)20-6-4-3-5-13(21)15(10)20/h7-9H,3-6H2,1-2H3,(H,17,18,19).
What are the key properties of 1-methyl-3-[(6-methylpyrimidin-4-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]azepine-4,10-dione?
1-methyl-3-[(6-methylpyrimidin-4-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]azepine-4,10-dione has a molecular weight of 298.35 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(6-methylpyrimidin-4-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]azepine-4,10-dione is sourced from PubChem (CID 157120755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).