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

C21H24N4O3S — CID 4860561

IUPAC4-amino-5-(2,5-dimethoxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinolin-6-one
SMILESCOc1ccc(OC)c(C2C3=C(CC(C)(C)CC3=O)Nc3nc(=S)[nH]c(N)c32)c1
InChIInChI=1S/C21H24N4O3S/c1-21(2)8-12-16(13(26)9-21)15(11-7-10(27-3)5-6-14(11)28-4)17-18(22)24-20(29)25-19(17)23-12/h5-7,15H,8-9H2,1-4H3,(H4,22,23,24,25,29)
InChIKeyBTEBHSNEKIKTGR-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.94
Rot. Bonds3

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

4-amino-5-(2,5-dimethoxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinolin-6-one (PubChem CID 4860561) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 4-amino-5-(2,5-dimethoxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinolin-6-one.

Molecular Properties

Compound Name4-amino-5-(2,5-dimethoxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinolin-6-one
PubChem CID4860561
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name4-amino-5-(2,5-dimethoxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinolin-6-one
SMILESCOc1ccc(OC)c(C2C3=C(CC(C)(C)CC3=O)Nc3nc(=S)[nH]c(N)c32)c1
InChIInChI=1S/C21H24N4O3S/c1-21(2)8-12-16(13(26)9-21)15(11-7-10(27-3)5-6-14(11)28-4)17-18(22)24-20(29)25-19(17)23-12/h5-7,15H,8-9H2,1-4H3,(H4,22,23,24,25,29)
InChIKeyBTEBHSNEKIKTGR-UHFFFAOYSA-N
XLogP3.94
TPSA102.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(2,5-dimethoxyphenyl)-8,8-dimethyl-2-pentylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135712365
(5S)-5-(2,5-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 7446539
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
5-(2,5-dimethoxyphenyl)-1,8,8-trimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 51045362
(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
5-(4-methoxyphenyl)-2,8,8-trimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135658019
cyclopentyl (4R)-4-(2,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099613
5-(4-methoxyphenyl)-8,8-dimethyl-2-propan-2-ylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135535108
(5S)-5-(2,5-dimethoxyphenyl)-2-ethylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135735481
(4R)-4-(2-methoxyphenyl)-7,7-dimethyl-3-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 136829561
benzyl (4S)-4-(2,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1103047
(9R)-9-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135935424

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinolin-6-one (CID 4860561) is 4-amino-5-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinolin-6-one is COc1ccc(OC)c(C2C3=C(CC(C)(C)CC3=O)Nc3nc(=S)[nH]c(N)c32)c1.
What is the InChIKey of 4-amino-5-(2,5-dimethoxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinolin-6-one?
The InChIKey is BTEBHSNEKIKTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-21(2)8-12-16(13(26)9-21)15(11-7-10(27-3)5-6-14(11)28-4)17-18(22)24-20(29)25-19(17)23-12/h5-7,15H,8-9H2,1-4H3,(H4,22,23,24,25,29).
What are the key properties of 4-amino-5-(2,5-dimethoxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinolin-6-one?
4-amino-5-(2,5-dimethoxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinolin-6-one has a molecular weight of 412.52 g/mol, XLogP of 3.94, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(2,5-dimethoxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinolin-6-one is sourced from PubChem (CID 4860561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).