3,3-dimethyl-1-pyrimido[5,4-c]quinolin-2-ylsulfanylbutan-2-one

C17H17N3OS — CID 142610871

IUPAC3,3-dimethyl-1-pyrimido[5,4-c]quinolin-2-ylsulfanylbutan-2-one
SMILESCC(C)(C)C(=O)CSc1ncc2cnc3ccccc3c2n1
InChIInChI=1S/C17H17N3OS/c1-17(2,3)14(21)10-22-16-19-9-11-8-18-13-7-5-4-6-12(13)15(11)20-16/h4-9H,10H2,1-3H3
InChIKeyISTVPTJIMRFFEL-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.89
Rot. Bonds3

About 3,3-dimethyl-1-pyrimido[5,4-c]quinolin-2-ylsulfanylbutan-2-one

3,3-dimethyl-1-pyrimido[5,4-c]quinolin-2-ylsulfanylbutan-2-one (PubChem CID 142610871) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 3,3-dimethyl-1-pyrimido[5,4-c]quinolin-2-ylsulfanylbutan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-pyrimido[5,4-c]quinolin-2-ylsulfanylbutan-2-one
PubChem CID142610871
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name3,3-dimethyl-1-pyrimido[5,4-c]quinolin-2-ylsulfanylbutan-2-one
SMILESCC(C)(C)C(=O)CSc1ncc2cnc3ccccc3c2n1
InChIInChI=1S/C17H17N3OS/c1-17(2,3)14(21)10-22-16-19-9-11-8-18-13-7-5-4-6-12(13)15(11)20-16/h4-9H,10H2,1-3H3
InChIKeyISTVPTJIMRFFEL-UHFFFAOYSA-N
XLogP3.89
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[(4,6-dimethyl-2-pyrimidinyl)thio]-N-4-quinolinylacetamide
CID 934786
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 1154148
1-(3,4-dihydroquinolin-1(2H)-yl)-2-(pyrimidin-2-ylthio)ethanone
CID 1084806
1-(5,6-Dihydrobenzo[h]quinazolin-2-ylsulfanyl)-3,3-dimethylbutan-2-one
CID 142610878
2-(2-Pyridin-3-ylquinazolin-4-yl)sulfanylethanol
CID 2549726
S-pyrimidin-2-yl quinoline-2-carbothioate
CID 168282541
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 798092
Quinazoline, 4-((2-pyridinylmethyl)thio)-
CID 3088564
1-{[(10aP)-5,6-dihydropyrido[2,3-h]quinazolin-2-yl]sulfanyl}-3,3-dimethylbutan-2-one
CID 165180728
2-(Pyrimidin-2-ylsulfanyl)-1-(1,2,3,4-tetrahydro-carbazol-9-yl)-ethanone
CID 851608
2-[(4-methylpyrimidin-2-yl)sulfanyl]-1-(3-methyl-1,2,3,4-tetrahydro-9H-carbazol-9-yl)ethanone
CID 2981436
4-(3-Piperidin-1-ylpropylsulfanyl)quinazoline
CID 76314354

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-pyrimido[5,4-c]quinolin-2-ylsulfanylbutan-2-one?
The IUPAC name of 3,3-dimethyl-1-pyrimido[5,4-c]quinolin-2-ylsulfanylbutan-2-one (CID 142610871) is 3,3-dimethyl-1-pyrimido[5,4-c]quinolin-2-ylsulfanylbutan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-pyrimido[5,4-c]quinolin-2-ylsulfanylbutan-2-one?
The canonical SMILES for 3,3-dimethyl-1-pyrimido[5,4-c]quinolin-2-ylsulfanylbutan-2-one is CC(C)(C)C(=O)CSc1ncc2cnc3ccccc3c2n1.
What is the InChIKey of 3,3-dimethyl-1-pyrimido[5,4-c]quinolin-2-ylsulfanylbutan-2-one?
The InChIKey is ISTVPTJIMRFFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-17(2,3)14(21)10-22-16-19-9-11-8-18-13-7-5-4-6-12(13)15(11)20-16/h4-9H,10H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-pyrimido[5,4-c]quinolin-2-ylsulfanylbutan-2-one?
3,3-dimethyl-1-pyrimido[5,4-c]quinolin-2-ylsulfanylbutan-2-one has a molecular weight of 311.41 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-pyrimido[5,4-c]quinolin-2-ylsulfanylbutan-2-one is sourced from PubChem (CID 142610871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).