2-[[(3S,5R)-3-amino-5-hydroxypiperidin-1-yl]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one;dihydrochloride

C14H19Cl3N4O2 — CID 154920609

IUPAC2-[[(3S,5R)-3-amino-5-hydroxypiperidin-1-yl]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one;dihydrochloride
SMILESCl.Cl.N[C@H]1C[C@@H](O)CN(Cc2cc(=O)n3cc(Cl)ccc3n2)C1
InChIInChI=1S/C14H17ClN4O2.2ClH/c15-9-1-2-13-17-11(4-14(21)19(13)5-9)7-18-6-10(16)3-12(20)8-18;;/h1-2,4-5,10,12,20H,3,6-8,16H2;2*1H/t10-,12+;;/m0../s1
InChIKeyAPZXYKDYUSSMJX-VWXHXBRYSA-N
MW381.69 g/mol
LogP1.09
Rot. Bonds2

About 2-[[(3S,5R)-3-amino-5-hydroxypiperidin-1-yl]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one;dihydrochloride

2-[[(3S,5R)-3-amino-5-hydroxypiperidin-1-yl]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one;dihydrochloride (PubChem CID 154920609) has the molecular formula C14H19Cl3N4O2 and a molecular weight of 381.69 g/mol. Its IUPAC name is 2-[[(3S,5R)-3-amino-5-hydroxypiperidin-1-yl]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one;dihydrochloride.

Molecular Properties

Compound Name2-[[(3S,5R)-3-amino-5-hydroxypiperidin-1-yl]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one;dihydrochloride
PubChem CID154920609
Molecular FormulaC14H19Cl3N4O2
Molecular Weight381.69 g/mol
Exact Mass380.06
IUPAC Name2-[[(3S,5R)-3-amino-5-hydroxypiperidin-1-yl]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one;dihydrochloride
SMILESCl.Cl.N[C@H]1C[C@@H](O)CN(Cc2cc(=O)n3cc(Cl)ccc3n2)C1
InChIInChI=1S/C14H17ClN4O2.2ClH/c15-9-1-2-13-17-11(4-14(21)19(13)5-9)7-18-6-10(16)3-12(20)8-18;;/h1-2,4-5,10,12,20H,3,6-8,16H2;2*1H/t10-,12+;;/m0../s1
InChIKeyAPZXYKDYUSSMJX-VWXHXBRYSA-N
XLogP1.09
TPSA83.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.69
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[(3S,5R)-3-amino-5-hydroxypiperidin-1-yl]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one;dihydrochloride with MolForge

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Related Compounds

7-chloro-2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 106672517
2-[(4-aminopiperidin-1-yl)methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one;hydrochloride
CID 119907105
2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 62063255
7-chloro-2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 60672390
7-chloro-2-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 146082591
ethyl (3aR,4R,5S,7aR)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154818122
2-(aminomethyl)-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 115026649
7-chloro-2-[[4-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-methylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 55627437
2-[[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 118788271
7-chloro-2-[[(6S)-2,2,6-trimethylmorpholin-4-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 95586169
2-(bromomethyl)-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 81223581
7-chloro-2-ethylpyrido[1,2-a]pyrimidin-4-one
CID 118544434

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,5R)-3-amino-5-hydroxypiperidin-1-yl]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one;dihydrochloride?
The IUPAC name of 2-[[(3S,5R)-3-amino-5-hydroxypiperidin-1-yl]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one;dihydrochloride (CID 154920609) is 2-[[(3S,5R)-3-amino-5-hydroxypiperidin-1-yl]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one;dihydrochloride.
What is the SMILES notation for 2-[[(3S,5R)-3-amino-5-hydroxypiperidin-1-yl]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one;dihydrochloride?
The canonical SMILES for 2-[[(3S,5R)-3-amino-5-hydroxypiperidin-1-yl]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one;dihydrochloride is Cl.Cl.N[C@H]1C[C@@H](O)CN(Cc2cc(=O)n3cc(Cl)ccc3n2)C1.
What is the InChIKey of 2-[[(3S,5R)-3-amino-5-hydroxypiperidin-1-yl]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one;dihydrochloride?
The InChIKey is APZXYKDYUSSMJX-VWXHXBRYSA-N. The full InChI is InChI=1S/C14H17ClN4O2.2ClH/c15-9-1-2-13-17-11(4-14(21)19(13)5-9)7-18-6-10(16)3-12(20)8-18;;/h1-2,4-5,10,12,20H,3,6-8,16H2;2*1H/t10-,12+;;/m0../s1.
What are the key properties of 2-[[(3S,5R)-3-amino-5-hydroxypiperidin-1-yl]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one;dihydrochloride?
2-[[(3S,5R)-3-amino-5-hydroxypiperidin-1-yl]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one;dihydrochloride has a molecular weight of 381.69 g/mol, XLogP of 1.09, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,5R)-3-amino-5-hydroxypiperidin-1-yl]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one;dihydrochloride is sourced from PubChem (CID 154920609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).