2-[(3S)-1-[(2,3-dichlorophenyl)methyl]piperidin-3-yl]-4-(methoxymethyl)-1H-pyrimidin-6-one

C18H21Cl2N3O2 — CID 136869637

IUPAC2-[(3S)-1-[(2,3-dichlorophenyl)methyl]piperidin-3-yl]-4-(methoxymethyl)-1H-pyrimidin-6-one
SMILESCOCc1cc(=O)[nH]c([C@H]2CCCN(Cc3cccc(Cl)c3Cl)C2)n1
InChIInChI=1S/C18H21Cl2N3O2/c1-25-11-14-8-16(24)22-18(21-14)13-5-3-7-23(10-13)9-12-4-2-6-15(19)17(12)20/h2,4,6,8,13H,3,5,7,9-11H2,1H3,(H,21,22,24)/t13-/m0/s1
InChIKeyZDQYBUMKYKFUBX-ZDUSSCGKSA-N
MW382.29 g/mol
LogP3.60
Rot. Bonds5

About 2-[(3S)-1-[(2,3-dichlorophenyl)methyl]piperidin-3-yl]-4-(methoxymethyl)-1H-pyrimidin-6-one

2-[(3S)-1-[(2,3-dichlorophenyl)methyl]piperidin-3-yl]-4-(methoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136869637) has the molecular formula C18H21Cl2N3O2 and a molecular weight of 382.29 g/mol. Its IUPAC name is 2-[(3S)-1-[(2,3-dichlorophenyl)methyl]piperidin-3-yl]-4-(methoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3S)-1-[(2,3-dichlorophenyl)methyl]piperidin-3-yl]-4-(methoxymethyl)-1H-pyrimidin-6-one
PubChem CID136869637
Molecular FormulaC18H21Cl2N3O2
Molecular Weight382.29 g/mol
Exact Mass381.10
IUPAC Name2-[(3S)-1-[(2,3-dichlorophenyl)methyl]piperidin-3-yl]-4-(methoxymethyl)-1H-pyrimidin-6-one
SMILESCOCc1cc(=O)[nH]c([C@H]2CCCN(Cc3cccc(Cl)c3Cl)C2)n1
InChIInChI=1S/C18H21Cl2N3O2/c1-25-11-14-8-16(24)22-18(21-14)13-5-3-7-23(10-13)9-12-4-2-6-15(19)17(12)20/h2,4,6,8,13H,3,5,7,9-11H2,1H3,(H,21,22,24)/t13-/m0/s1
InChIKeyZDQYBUMKYKFUBX-ZDUSSCGKSA-N
XLogP3.60
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3S)-1-[(2,3-dichlorophenyl)methyl]piperidin-3-yl]-4-(methoxymethyl)-1H-pyrimidin-6-one with MolForge

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Related Compounds

4-(methoxymethyl)-2-[(3R)-1-(pyridin-4-ylmethyl)piperidin-3-yl]-1H-pyrimidin-6-one
CID 136869640
2-[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136869629
2-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl]-4-methyl-1H-pyrimidin-6-one
CID 136707369
4-[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136760193
4-ethyl-2-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136707395
2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-4-ethyl-1H-pyrimidin-6-one
CID 136707388
2-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-4-pyridin-2-yl-1H-pyrimidin-6-one
CID 136881140
2-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4-ethyl-1H-pyrimidin-6-one
CID 136735017
2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 136850333
2-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 136881151
3-chloro-1-[(2,3-dichlorophenyl)methyl]piperidine
CID 107309973
(3S)-1-[(2,3-dichlorophenyl)methyl]-3-(methoxymethyl)pyrrolidine
CID 99930436

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[(2,3-dichlorophenyl)methyl]piperidin-3-yl]-4-(methoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3S)-1-[(2,3-dichlorophenyl)methyl]piperidin-3-yl]-4-(methoxymethyl)-1H-pyrimidin-6-one (CID 136869637) is 2-[(3S)-1-[(2,3-dichlorophenyl)methyl]piperidin-3-yl]-4-(methoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3S)-1-[(2,3-dichlorophenyl)methyl]piperidin-3-yl]-4-(methoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3S)-1-[(2,3-dichlorophenyl)methyl]piperidin-3-yl]-4-(methoxymethyl)-1H-pyrimidin-6-one is COCc1cc(=O)[nH]c([C@H]2CCCN(Cc3cccc(Cl)c3Cl)C2)n1.
What is the InChIKey of 2-[(3S)-1-[(2,3-dichlorophenyl)methyl]piperidin-3-yl]-4-(methoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is ZDQYBUMKYKFUBX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21Cl2N3O2/c1-25-11-14-8-16(24)22-18(21-14)13-5-3-7-23(10-13)9-12-4-2-6-15(19)17(12)20/h2,4,6,8,13H,3,5,7,9-11H2,1H3,(H,21,22,24)/t13-/m0/s1.
What are the key properties of 2-[(3S)-1-[(2,3-dichlorophenyl)methyl]piperidin-3-yl]-4-(methoxymethyl)-1H-pyrimidin-6-one?
2-[(3S)-1-[(2,3-dichlorophenyl)methyl]piperidin-3-yl]-4-(methoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 382.29 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[(2,3-dichlorophenyl)methyl]piperidin-3-yl]-4-(methoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136869637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).