2-(4-chloro-2,5-difluorophenyl)-4-(3-methylpiperidin-1-yl)-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide;hydrochloride

C18H19Cl2F2N3O2S — CID 67198398

IUPAC2-(4-chloro-2,5-difluorophenyl)-4-(3-methylpiperidin-1-yl)-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide;hydrochloride
SMILESCC1CCCN(c2nc(-c3cc(F)c(Cl)cc3F)nc3c2CS(=O)(=O)C3)C1.Cl
InChIInChI=1S/C18H18ClF2N3O2S.ClH/c1-10-3-2-4-24(7-10)18-12-8-27(25,26)9-16(12)22-17(23-18)11-5-15(21)13(19)6-14(11)20;/h5-6,10H,2-4,7-9H2,1H3;1H
InChIKeySXMSGHQJRNWLJR-UHFFFAOYSA-N
MW450.34 g/mol
LogP4.16
Rot. Bonds2

About 2-(4-chloro-2,5-difluorophenyl)-4-(3-methylpiperidin-1-yl)-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide;hydrochloride

2-(4-chloro-2,5-difluorophenyl)-4-(3-methylpiperidin-1-yl)-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide;hydrochloride (PubChem CID 67198398) has the molecular formula C18H19Cl2F2N3O2S and a molecular weight of 450.34 g/mol. Its IUPAC name is 2-(4-chloro-2,5-difluorophenyl)-4-(3-methylpiperidin-1-yl)-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide;hydrochloride.

Molecular Properties

Compound Name2-(4-chloro-2,5-difluorophenyl)-4-(3-methylpiperidin-1-yl)-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide;hydrochloride
PubChem CID67198398
Molecular FormulaC18H19Cl2F2N3O2S
Molecular Weight450.34 g/mol
Exact Mass449.05
IUPAC Name2-(4-chloro-2,5-difluorophenyl)-4-(3-methylpiperidin-1-yl)-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide;hydrochloride
SMILESCC1CCCN(c2nc(-c3cc(F)c(Cl)cc3F)nc3c2CS(=O)(=O)C3)C1.Cl
InChIInChI=1S/C18H18ClF2N3O2S.ClH/c1-10-3-2-4-24(7-10)18-12-8-27(25,26)9-16(12)22-17(23-18)11-5-15(21)13(19)6-14(11)20;/h5-6,10H,2-4,7-9H2,1H3;1H
InChIKeySXMSGHQJRNWLJR-UHFFFAOYSA-N
XLogP4.16
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.34
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(4R,5S)-1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]azepane-4,5-diol;hydrochloride
CID 67197807
2-(4-chloro-2,5-difluorophenyl)-4-(3-methylpiperidin-1-yl)-5,7-dihydrothieno[3,4-d]pyrimidine
CID 91510129
2-(4-chloro-2,5-difluorophenyl)-4-piperazin-1-yl-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide;dihydrochloride
CID 67198809
3-[4-[6,6-dioxo-2-(2,4,5-trifluorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propanamide
CID 59686248
3-[4-[2-(4-chloro-2,5-difluorophenyl)-6,6-dihydroxy-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propanamide
CID 67195722
4-[2-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]morpholine
CID 71462085
2-(2,4-dichlorophenyl)-4-(3-methylpiperidin-1-yl)quinazoline
CID 23740947
5-chloro-4-fluoro-2-(3-methylpiperidin-1-yl)aniline
CID 66079508
4-[1-[2-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]butanoic acid
CID 66673618
2,5-dichloro-4-(3-methylpiperidin-1-yl)pyrimidine
CID 79633490
2-(4-chlorophenyl)-4-(3-methylpiperidin-1-yl)quinazoline
CID 20963253
6-[5-fluoro-4-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 126716368

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2,5-difluorophenyl)-4-(3-methylpiperidin-1-yl)-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide;hydrochloride?
The IUPAC name of 2-(4-chloro-2,5-difluorophenyl)-4-(3-methylpiperidin-1-yl)-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide;hydrochloride (CID 67198398) is 2-(4-chloro-2,5-difluorophenyl)-4-(3-methylpiperidin-1-yl)-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide;hydrochloride.
What is the SMILES notation for 2-(4-chloro-2,5-difluorophenyl)-4-(3-methylpiperidin-1-yl)-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide;hydrochloride?
The canonical SMILES for 2-(4-chloro-2,5-difluorophenyl)-4-(3-methylpiperidin-1-yl)-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide;hydrochloride is CC1CCCN(c2nc(-c3cc(F)c(Cl)cc3F)nc3c2CS(=O)(=O)C3)C1.Cl.
What is the InChIKey of 2-(4-chloro-2,5-difluorophenyl)-4-(3-methylpiperidin-1-yl)-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide;hydrochloride?
The InChIKey is SXMSGHQJRNWLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF2N3O2S.ClH/c1-10-3-2-4-24(7-10)18-12-8-27(25,26)9-16(12)22-17(23-18)11-5-15(21)13(19)6-14(11)20;/h5-6,10H,2-4,7-9H2,1H3;1H.
What are the key properties of 2-(4-chloro-2,5-difluorophenyl)-4-(3-methylpiperidin-1-yl)-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide;hydrochloride?
2-(4-chloro-2,5-difluorophenyl)-4-(3-methylpiperidin-1-yl)-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide;hydrochloride has a molecular weight of 450.34 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2,5-difluorophenyl)-4-(3-methylpiperidin-1-yl)-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide;hydrochloride is sourced from PubChem (CID 67198398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).