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

C18H18ClF2N3S — CID 91510129

IUPAC2-(4-chloro-2,5-difluorophenyl)-4-(3-methylpiperidin-1-yl)-5,7-dihydrothieno[3,4-d]pyrimidine
SMILESCC1CCCN(c2nc(-c3cc(F)c(Cl)cc3F)nc3c2CSC3)C1
InChIInChI=1S/C18H18ClF2N3S/c1-10-3-2-4-24(7-10)18-12-8-25-9-16(12)22-17(23-18)11-5-15(21)13(19)6-14(11)20/h5-6,10H,2-4,7-9H2,1H3
InChIKeyXHEXLMLFHCNVSH-UHFFFAOYSA-N
MW381.88 g/mol
LogP5.06
Rot. Bonds2

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

2-(4-chloro-2,5-difluorophenyl)-4-(3-methylpiperidin-1-yl)-5,7-dihydrothieno[3,4-d]pyrimidine (PubChem CID 91510129) has the molecular formula C18H18ClF2N3S and a molecular weight of 381.88 g/mol. Its IUPAC name is 2-(4-chloro-2,5-difluorophenyl)-4-(3-methylpiperidin-1-yl)-5,7-dihydrothieno[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-(4-chloro-2,5-difluorophenyl)-4-(3-methylpiperidin-1-yl)-5,7-dihydrothieno[3,4-d]pyrimidine
PubChem CID91510129
Molecular FormulaC18H18ClF2N3S
Molecular Weight381.88 g/mol
Exact Mass381.09
IUPAC Name2-(4-chloro-2,5-difluorophenyl)-4-(3-methylpiperidin-1-yl)-5,7-dihydrothieno[3,4-d]pyrimidine
SMILESCC1CCCN(c2nc(-c3cc(F)c(Cl)cc3F)nc3c2CSC3)C1
InChIInChI=1S/C18H18ClF2N3S/c1-10-3-2-4-24(7-10)18-12-8-25-9-16(12)22-17(23-18)11-5-15(21)13(19)6-14(11)20/h5-6,10H,2-4,7-9H2,1H3
InChIKeyXHEXLMLFHCNVSH-UHFFFAOYSA-N
XLogP5.06
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.88
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-2,5-difluorophenyl)-4-(3-methylpiperidin-1-yl)-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide;hydrochloride
CID 67198398
5-chloro-4-fluoro-2-(3-methylpiperidin-1-yl)aniline
CID 66079508
(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-(2,4-dichlorophenyl)-4-(3-methylpiperidin-1-yl)quinazoline
CID 23740947
2,5-dichloro-4-(3-methylpiperidin-1-yl)pyrimidine
CID 79633490
N-(3-chloro-4-fluorophenyl)-4-(3-methylpiperidin-1-yl)pyrimidin-2-amine
CID 112901029
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-(4-chloro-2,5-difluorophenyl)-4-piperazin-1-yl-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide;dihydrochloride
CID 67198809
2-(4-chlorophenyl)-4-(3-methylpiperidin-1-yl)quinazoline
CID 20963253
4-[3-(1H-pyrazol-5-yl)piperidin-1-yl]-5,7-dihydrothieno[3,4-d]pyrimidin-2-amine
CID 171446063
[4-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]piperazin-2-yl]methanol
CID 66673974
2-chloro-4-(3-methylpiperidin-1-yl)pyridine
CID 103721685

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?
The IUPAC name of 2-(4-chloro-2,5-difluorophenyl)-4-(3-methylpiperidin-1-yl)-5,7-dihydrothieno[3,4-d]pyrimidine (CID 91510129) is 2-(4-chloro-2,5-difluorophenyl)-4-(3-methylpiperidin-1-yl)-5,7-dihydrothieno[3,4-d]pyrimidine.
What is the SMILES notation for 2-(4-chloro-2,5-difluorophenyl)-4-(3-methylpiperidin-1-yl)-5,7-dihydrothieno[3,4-d]pyrimidine?
The canonical SMILES for 2-(4-chloro-2,5-difluorophenyl)-4-(3-methylpiperidin-1-yl)-5,7-dihydrothieno[3,4-d]pyrimidine is CC1CCCN(c2nc(-c3cc(F)c(Cl)cc3F)nc3c2CSC3)C1.
What is the InChIKey of 2-(4-chloro-2,5-difluorophenyl)-4-(3-methylpiperidin-1-yl)-5,7-dihydrothieno[3,4-d]pyrimidine?
The InChIKey is XHEXLMLFHCNVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF2N3S/c1-10-3-2-4-24(7-10)18-12-8-25-9-16(12)22-17(23-18)11-5-15(21)13(19)6-14(11)20/h5-6,10H,2-4,7-9H2,1H3.
What are the key properties of 2-(4-chloro-2,5-difluorophenyl)-4-(3-methylpiperidin-1-yl)-5,7-dihydrothieno[3,4-d]pyrimidine?
2-(4-chloro-2,5-difluorophenyl)-4-(3-methylpiperidin-1-yl)-5,7-dihydrothieno[3,4-d]pyrimidine has a molecular weight of 381.88 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 91510129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).