2-[[[(1S)-1-(3-fluoro-4-pyridinyl)ethyl]amino]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one

C17H17FN4O — CID 164633343

IUPAC2-[[[(1S)-1-(3-fluoro-4-pyridinyl)ethyl]amino]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccc2nc(CN[C@@H](C)c3ccncc3F)cc(=O)n12
InChIInChI=1S/C17H17FN4O/c1-11-4-3-5-16-21-13(8-17(23)22(11)16)9-20-12(2)14-6-7-19-10-15(14)18/h3-8,10,12,20H,9H2,1-2H3/t12-/m0/s1
InChIKeyWMIZWHGVFWHAQV-LBPRGKRZSA-N
MW312.35 g/mol
LogP2.39
Rot. Bonds4

About 2-[[[(1S)-1-(3-fluoro-4-pyridinyl)ethyl]amino]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one

2-[[[(1S)-1-(3-fluoro-4-pyridinyl)ethyl]amino]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 164633343) has the molecular formula C17H17FN4O and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-[[[(1S)-1-(3-fluoro-4-pyridinyl)ethyl]amino]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[[(1S)-1-(3-fluoro-4-pyridinyl)ethyl]amino]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID164633343
Molecular FormulaC17H17FN4O
Molecular Weight312.35 g/mol
Exact Mass312.14
IUPAC Name2-[[[(1S)-1-(3-fluoro-4-pyridinyl)ethyl]amino]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccc2nc(CN[C@@H](C)c3ccncc3F)cc(=O)n12
InChIInChI=1S/C17H17FN4O/c1-11-4-3-5-16-21-13(8-17(23)22(11)16)9-20-12(2)14-6-7-19-10-15(14)18/h3-8,10,12,20H,9H2,1-2H3/t12-/m0/s1
InChIKeyWMIZWHGVFWHAQV-LBPRGKRZSA-N
XLogP2.39
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(1S)-1-(3-fluoro-4-pyridinyl)ethyl]amino]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[[(1S)-1-(3-fluoro-4-pyridinyl)ethyl]amino]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one (CID 164633343) is 2-[[[(1S)-1-(3-fluoro-4-pyridinyl)ethyl]amino]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[[(1S)-1-(3-fluoro-4-pyridinyl)ethyl]amino]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[[(1S)-1-(3-fluoro-4-pyridinyl)ethyl]amino]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one is Cc1cccc2nc(CN[C@@H](C)c3ccncc3F)cc(=O)n12.
What is the InChIKey of 2-[[[(1S)-1-(3-fluoro-4-pyridinyl)ethyl]amino]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is WMIZWHGVFWHAQV-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17FN4O/c1-11-4-3-5-16-21-13(8-17(23)22(11)16)9-20-12(2)14-6-7-19-10-15(14)18/h3-8,10,12,20H,9H2,1-2H3/t12-/m0/s1.
What are the key properties of 2-[[[(1S)-1-(3-fluoro-4-pyridinyl)ethyl]amino]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
2-[[[(1S)-1-(3-fluoro-4-pyridinyl)ethyl]amino]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 312.35 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1S)-1-(3-fluoro-4-pyridinyl)ethyl]amino]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 164633343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).