2-[[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

C21H18FN3OS — CID 51464501

IUPAC2-[[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(CN[C@@H](c3ccc(F)cc3)c3cccs3)cc(=O)n2c1
InChIInChI=1S/C21H18FN3OS/c1-14-4-9-19-24-17(11-20(26)25(19)13-14)12-23-21(18-3-2-10-27-18)15-5-7-16(22)8-6-15/h2-11,13,21,23H,12H2,1H3/t21-/m0/s1
InChIKeyYTVKJQUUBKAZJR-NRFANRHFSA-N
MW379.46 g/mol
LogP4.08
Rot. Bonds5

About 2-[[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

2-[[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 51464501) has the molecular formula C21H18FN3OS and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID51464501
Molecular FormulaC21H18FN3OS
Molecular Weight379.46 g/mol
Exact Mass379.12
IUPAC Name2-[[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(CN[C@@H](c3ccc(F)cc3)c3cccs3)cc(=O)n2c1
InChIInChI=1S/C21H18FN3OS/c1-14-4-9-19-24-17(11-20(26)25(19)13-14)12-23-21(18-3-2-10-27-18)15-5-7-16(22)8-6-15/h2-11,13,21,23H,12H2,1H3/t21-/m0/s1
InChIKeyYTVKJQUUBKAZJR-NRFANRHFSA-N
XLogP4.08
TPSA46.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (CID 51464501) is 2-[[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is Cc1ccc2nc(CN[C@@H](c3ccc(F)cc3)c3cccs3)cc(=O)n2c1.
What is the InChIKey of 2-[[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is YTVKJQUUBKAZJR-NRFANRHFSA-N. The full InChI is InChI=1S/C21H18FN3OS/c1-14-4-9-19-24-17(11-20(26)25(19)13-14)12-23-21(18-3-2-10-27-18)15-5-7-16(22)8-6-15/h2-11,13,21,23H,12H2,1H3/t21-/m0/s1.
What are the key properties of 2-[[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
2-[[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 379.46 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 51464501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).