2-[[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one

C19H28N4O2 — CID 95725999

IUPAC2-[[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccc2nc(CN3CCC[C@@](O)(CN(C)C)CC3)cc(=O)n12
InChIInChI=1S/C19H28N4O2/c1-15-6-4-7-17-20-16(12-18(24)23(15)17)13-22-10-5-8-19(25,9-11-22)14-21(2)3/h4,6-7,12,25H,5,8-11,13-14H2,1-3H3/t19-/m0/s1
InChIKeyDXHVOYULILZQGM-IBGZPJMESA-N
MW344.46 g/mol
LogP1.28
Rot. Bonds4

About 2-[[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one

2-[[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 95725999) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 2-[[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID95725999
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name2-[[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccc2nc(CN3CCC[C@@](O)(CN(C)C)CC3)cc(=O)n12
InChIInChI=1S/C19H28N4O2/c1-15-6-4-7-17-20-16(12-18(24)23(15)17)13-22-10-5-8-19(25,9-11-22)14-21(2)3/h4,6-7,12,25H,5,8-11,13-14H2,1-3H3/t19-/m0/s1
InChIKeyDXHVOYULILZQGM-IBGZPJMESA-N
XLogP1.28
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one (CID 95725999) is 2-[[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one is Cc1cccc2nc(CN3CCC[C@@](O)(CN(C)C)CC3)cc(=O)n12.
What is the InChIKey of 2-[[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is DXHVOYULILZQGM-IBGZPJMESA-N. The full InChI is InChI=1S/C19H28N4O2/c1-15-6-4-7-17-20-16(12-18(24)23(15)17)13-22-10-5-8-19(25,9-11-22)14-21(2)3/h4,6-7,12,25H,5,8-11,13-14H2,1-3H3/t19-/m0/s1.
What are the key properties of 2-[[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
2-[[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 344.46 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 95725999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).