4-amino-5-(4-hydroxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinolin-6-one

C19H20N4O2S — CID 4860556

IUPAC4-amino-5-(4-hydroxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinolin-6-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc(=S)[nH]c(N)c1C2c1ccc(O)cc1
InChIInChI=1S/C19H20N4O2S/c1-19(2)7-11-14(12(25)8-19)13(9-3-5-10(24)6-4-9)15-16(20)22-18(26)23-17(15)21-11/h3-6,13,24H,7-8H2,1-2H3,(H4,20,21,22,23,26)
InChIKeyJEHNKNSUMZSWKD-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.63
Rot. Bonds1

About 4-amino-5-(4-hydroxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinolin-6-one

4-amino-5-(4-hydroxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinolin-6-one (PubChem CID 4860556) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 4-amino-5-(4-hydroxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinolin-6-one.

Molecular Properties

Compound Name4-amino-5-(4-hydroxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinolin-6-one
PubChem CID4860556
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name4-amino-5-(4-hydroxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinolin-6-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc(=S)[nH]c(N)c1C2c1ccc(O)cc1
InChIInChI=1S/C19H20N4O2S/c1-19(2)7-11-14(12(25)8-19)13(9-3-5-10(24)6-4-9)15-16(20)22-18(26)23-17(15)21-11/h3-6,13,24H,7-8H2,1-2H3,(H4,20,21,22,23,26)
InChIKeyJEHNKNSUMZSWKD-UHFFFAOYSA-N
XLogP3.63
TPSA104.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135930702
5-(4-hydroxyphenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135492031
(4S)-4-(4-hydroxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 1474563
(5R)-2-ethylsulfanyl-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135795057
(5S)-2-ethylsulfanyl-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135795058
4-amino-5-(2,5-dimethoxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinolin-6-one
CID 4860561
(5R)-4-amino-5-(4-hydroxyphenyl)-8,8-dimethyl-2-piperidin-1-yl-5,7,9,10-tetrahydropyrimido[4,5-b]quinolin-6-one
CID 29102142
(5S)-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 1373120
2-butylsulfanyl-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135405643
4-amino-5-(4-chlorophenyl)-2-sulfanylidene-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-6-one
CID 4860502
(5S)-2-amino-5-(4-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135745619
(5R)-2-[(2-fluorophenyl)methylsulfanyl]-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136899071

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(4-hydroxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinolin-6-one?
The IUPAC name of 4-amino-5-(4-hydroxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinolin-6-one (CID 4860556) is 4-amino-5-(4-hydroxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinolin-6-one.
What is the SMILES notation for 4-amino-5-(4-hydroxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinolin-6-one?
The canonical SMILES for 4-amino-5-(4-hydroxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinolin-6-one is CC1(C)CC(=O)C2=C(C1)Nc1nc(=S)[nH]c(N)c1C2c1ccc(O)cc1.
What is the InChIKey of 4-amino-5-(4-hydroxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinolin-6-one?
The InChIKey is JEHNKNSUMZSWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-19(2)7-11-14(12(25)8-19)13(9-3-5-10(24)6-4-9)15-16(20)22-18(26)23-17(15)21-11/h3-6,13,24H,7-8H2,1-2H3,(H4,20,21,22,23,26).
What are the key properties of 4-amino-5-(4-hydroxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinolin-6-one?
4-amino-5-(4-hydroxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinolin-6-one has a molecular weight of 368.46 g/mol, XLogP of 3.63, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(4-hydroxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinolin-6-one is sourced from PubChem (CID 4860556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).