2-[[[(1R,2S)-2-butylcyclopentyl]amino]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one

C18H24ClN3O — CID 97307176

IUPAC2-[[[(1R,2S)-2-butylcyclopentyl]amino]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
SMILESCCCC[C@H]1CCC[C@H]1NCc1cc(=O)n2cc(Cl)ccc2n1
InChIInChI=1S/C18H24ClN3O/c1-2-3-5-13-6-4-7-16(13)20-11-15-10-18(23)22-12-14(19)8-9-17(22)21-15/h8-10,12-13,16,20H,2-7,11H2,1H3/t13-,16+/m0/s1
InChIKeyZZHNKVRQLLGNSS-XJKSGUPXSA-N
MW333.86 g/mol
LogP3.80
Rot. Bonds6

About 2-[[[(1R,2S)-2-butylcyclopentyl]amino]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one

2-[[[(1R,2S)-2-butylcyclopentyl]amino]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one (PubChem CID 97307176) has the molecular formula C18H24ClN3O and a molecular weight of 333.86 g/mol. Its IUPAC name is 2-[[[(1R,2S)-2-butylcyclopentyl]amino]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[[(1R,2S)-2-butylcyclopentyl]amino]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
PubChem CID97307176
Molecular FormulaC18H24ClN3O
Molecular Weight333.86 g/mol
Exact Mass333.16
IUPAC Name2-[[[(1R,2S)-2-butylcyclopentyl]amino]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
SMILESCCCC[C@H]1CCC[C@H]1NCc1cc(=O)n2cc(Cl)ccc2n1
InChIInChI=1S/C18H24ClN3O/c1-2-3-5-13-6-4-7-16(13)20-11-15-10-18(23)22-12-14(19)8-9-17(22)21-15/h8-10,12-13,16,20H,2-7,11H2,1H3/t13-,16+/m0/s1
InChIKeyZZHNKVRQLLGNSS-XJKSGUPXSA-N
XLogP3.80
TPSA46.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.86
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(1R,2S)-2-butylcyclopentyl]amino]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[[(1R,2S)-2-butylcyclopentyl]amino]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one (CID 97307176) is 2-[[[(1R,2S)-2-butylcyclopentyl]amino]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[[(1R,2S)-2-butylcyclopentyl]amino]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[[(1R,2S)-2-butylcyclopentyl]amino]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one is CCCC[C@H]1CCC[C@H]1NCc1cc(=O)n2cc(Cl)ccc2n1.
What is the InChIKey of 2-[[[(1R,2S)-2-butylcyclopentyl]amino]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is ZZHNKVRQLLGNSS-XJKSGUPXSA-N. The full InChI is InChI=1S/C18H24ClN3O/c1-2-3-5-13-6-4-7-16(13)20-11-15-10-18(23)22-12-14(19)8-9-17(22)21-15/h8-10,12-13,16,20H,2-7,11H2,1H3/t13-,16+/m0/s1.
What are the key properties of 2-[[[(1R,2S)-2-butylcyclopentyl]amino]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one?
2-[[[(1R,2S)-2-butylcyclopentyl]amino]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 333.86 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1R,2S)-2-butylcyclopentyl]amino]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 97307176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).