2-[[2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzene-1,3,5-triol

C20H18ClN3O3 — CID 24928479

IUPAC2-[[2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzene-1,3,5-triol
SMILESOc1cc(O)c(CN2CCc3nc(-c4ccc(Cl)cc4)ncc3C2)c(O)c1
InChIInChI=1S/C20H18ClN3O3/c21-14-3-1-12(2-4-14)20-22-9-13-10-24(6-5-17(13)23-20)11-16-18(26)7-15(25)8-19(16)27/h1-4,7-9,25-27H,5-6,10-11H2
InChIKeyFCDCLGRTDDIHBK-UHFFFAOYSA-N
MW383.84 g/mol
LogP3.47
Rot. Bonds3

About 2-[[2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzene-1,3,5-triol

2-[[2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzene-1,3,5-triol (PubChem CID 24928479) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.84 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzene-1,3,5-triol.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzene-1,3,5-triol
PubChem CID24928479
Molecular FormulaC20H18ClN3O3
Molecular Weight383.84 g/mol
Exact Mass383.10
IUPAC Name2-[[2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzene-1,3,5-triol
SMILESOc1cc(O)c(CN2CCc3nc(-c4ccc(Cl)cc4)ncc3C2)c(O)c1
InChIInChI=1S/C20H18ClN3O3/c21-14-3-1-12(2-4-14)20-22-9-13-10-24(6-5-17(13)23-20)11-16-18(26)7-15(25)8-19(16)27/h1-4,7-9,25-27H,5-6,10-11H2
InChIKeyFCDCLGRTDDIHBK-UHFFFAOYSA-N
XLogP3.47
TPSA89.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-[[2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]phenol
CID 24929130
2-(4-chlorophenyl)-6-[(2,6-dichlorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24928899
2-(4-chlorophenyl)-6-[(3,4-difluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24930012
4-[[2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 24909012
4-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-3,5-dimethoxyphenol
CID 24928959
2-(4-chlorophenyl)-6-[(2,3-dichlorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24928227
5-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-4,6-dichloropyrimidin-2-amine
CID 24912891
2-(4-chlorophenyl)-6-[(5-chlorothiophen-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24909324
6-[(5-bromo-3-pyridinyl)methyl]-2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24913188
6-[(4-bromofuran-2-yl)methyl]-2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24911088
2-(4-chlorophenyl)-6-[(2-chloroquinolin-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24909891
6-[(2-chloro-6-methyl-3-pyridinyl)methyl]-2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24916590

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzene-1,3,5-triol?
The IUPAC name of 2-[[2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzene-1,3,5-triol (CID 24928479) is 2-[[2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzene-1,3,5-triol.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzene-1,3,5-triol?
The canonical SMILES for 2-[[2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzene-1,3,5-triol is Oc1cc(O)c(CN2CCc3nc(-c4ccc(Cl)cc4)ncc3C2)c(O)c1.
What is the InChIKey of 2-[[2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzene-1,3,5-triol?
The InChIKey is FCDCLGRTDDIHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3/c21-14-3-1-12(2-4-14)20-22-9-13-10-24(6-5-17(13)23-20)11-16-18(26)7-15(25)8-19(16)27/h1-4,7-9,25-27H,5-6,10-11H2.
What are the key properties of 2-[[2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzene-1,3,5-triol?
2-[[2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzene-1,3,5-triol has a molecular weight of 383.84 g/mol, XLogP of 3.47, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzene-1,3,5-triol is sourced from PubChem (CID 24928479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).