5-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4-dithione

C19H19N3O2S2 — CID 5465895

IUPAC5-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4-dithione
SMILESCOc1ccc(-c2c3c(nc4[nH]c(=S)[nH]c(=S)c24)CCCC3)cc1OC
InChIInChI=1S/C19H19N3O2S2/c1-23-13-8-7-10(9-14(13)24-2)15-11-5-3-4-6-12(11)20-17-16(15)18(25)22-19(26)21-17/h7-9H,3-6H2,1-2H3,(H2,20,21,22,25,26)
InChIKeyILCBMRHTPKAOIZ-UHFFFAOYSA-N
MW385.51 g/mol
LogP4.91
Rot. Bonds3

About 5-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4-dithione

5-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4-dithione (PubChem CID 5465895) has the molecular formula C19H19N3O2S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4-dithione.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4-dithione
PubChem CID5465895
Molecular FormulaC19H19N3O2S2
Molecular Weight385.51 g/mol
Exact Mass385.09
IUPAC Name5-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4-dithione
SMILESCOc1ccc(-c2c3c(nc4[nH]c(=S)[nH]c(=S)c24)CCCC3)cc1OC
InChIInChI=1S/C19H19N3O2S2/c1-23-13-8-7-10(9-14(13)24-2)15-11-5-3-4-6-12(11)20-17-16(15)18(25)22-19(26)21-17/h7-9H,3-6H2,1-2H3,(H2,20,21,22,25,26)
InChIKeyILCBMRHTPKAOIZ-UHFFFAOYSA-N
XLogP4.91
TPSA62.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4-dithione with MolForge

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Related Compounds

2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135830947
2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477149
2,4-bis(3,4-dimethoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 101176072
2-(3,4-dimethoxyphenyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477397
2-methoxy-5-[4-(methylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]phenol
CID 62202423
2-(3-chloro-4-methoxyphenyl)-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 65022151
2-amino-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1012618
19-(3,4-dimethoxyphenyl)-15,16,18-triazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),18-trien-14-one
CID 53473367
5-(3,4-dimethoxyphenyl)-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
CID 3582850
2-methoxy-5-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]phenol
CID 62204243
2-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136889662
2-amino-4-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 662688

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4-dithione?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4-dithione (CID 5465895) is 5-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4-dithione.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4-dithione?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4-dithione is COc1ccc(-c2c3c(nc4[nH]c(=S)[nH]c(=S)c24)CCCC3)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4-dithione?
The InChIKey is ILCBMRHTPKAOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S2/c1-23-13-8-7-10(9-14(13)24-2)15-11-5-3-4-6-12(11)20-17-16(15)18(25)22-19(26)21-17/h7-9H,3-6H2,1-2H3,(H2,20,21,22,25,26).
What are the key properties of 5-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4-dithione?
5-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4-dithione has a molecular weight of 385.51 g/mol, XLogP of 4.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4-dithione is sourced from PubChem (CID 5465895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).