4-amino-8,8-dimethyl-5-(4-nitrophenyl)-2-propylsulfanyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinolin-6-one

C22H25N5O3S — CID 51045330

IUPAC4-amino-8,8-dimethyl-5-(4-nitrophenyl)-2-propylsulfanyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinolin-6-one
SMILESCCCSc1nc(N)c2c(n1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H25N5O3S/c1-4-9-31-21-25-19(23)18-16(12-5-7-13(8-6-12)27(29)30)17-14(24-20(18)26-21)10-22(2,3)11-15(17)28/h5-8,16H,4,9-11H2,1-3H3,(H3,23,24,25,26)
InChIKeyFKAAFVDHIIKHIU-UHFFFAOYSA-N
MW439.54 g/mol
LogP4.67
Rot. Bonds5

About 4-amino-8,8-dimethyl-5-(4-nitrophenyl)-2-propylsulfanyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinolin-6-one

4-amino-8,8-dimethyl-5-(4-nitrophenyl)-2-propylsulfanyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinolin-6-one (PubChem CID 51045330) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 4-amino-8,8-dimethyl-5-(4-nitrophenyl)-2-propylsulfanyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinolin-6-one.

Molecular Properties

Compound Name4-amino-8,8-dimethyl-5-(4-nitrophenyl)-2-propylsulfanyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinolin-6-one
PubChem CID51045330
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name4-amino-8,8-dimethyl-5-(4-nitrophenyl)-2-propylsulfanyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinolin-6-one
SMILESCCCSc1nc(N)c2c(n1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H25N5O3S/c1-4-9-31-21-25-19(23)18-16(12-5-7-13(8-6-12)27(29)30)17-14(24-20(18)26-21)10-22(2,3)11-15(17)28/h5-8,16H,4,9-11H2,1-3H3,(H3,23,24,25,26)
InChIKeyFKAAFVDHIIKHIU-UHFFFAOYSA-N
XLogP4.67
TPSA124.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-8,8-dimethyl-2-methylsulfanyl-5-pyridin-4-yl-5,7,9,10-tetrahydropyrimido[4,5-b]quinolin-6-one
CID 18590059
(5S)-5-[4-(dimethylamino)phenyl]-8,8-dimethyl-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136898171
5-(3,4-dichlorophenyl)-8,8-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135417520
2-butylsulfanyl-8,8-dimethyl-5-(3-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135405636
(4S)-7,7-dimethyl-3-(4-methylphenyl)-4-(4-nitrophenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 136878482
(4S)-7,7-dimethyl-3-(4-nitrophenyl)-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 136864981
(5R)-5-(4-methoxyphenyl)-8,8-dimethyl-2-[(3-nitrophenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136714288
(5R)-5-(4-bromophenyl)-2-butylsulfanyl-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136878432
2-butylsulfanyl-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135405643
(5R)-8,8-dimethyl-5-(4-nitrophenyl)-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
CID 7195276
8,8-dimethyl-5-(4-nitrophenyl)-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
CID 2816048
(5R)-2-ethylsulfanyl-8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136747786

Frequently Asked Questions

What is the IUPAC name of 4-amino-8,8-dimethyl-5-(4-nitrophenyl)-2-propylsulfanyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinolin-6-one?
The IUPAC name of 4-amino-8,8-dimethyl-5-(4-nitrophenyl)-2-propylsulfanyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinolin-6-one (CID 51045330) is 4-amino-8,8-dimethyl-5-(4-nitrophenyl)-2-propylsulfanyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinolin-6-one.
What is the SMILES notation for 4-amino-8,8-dimethyl-5-(4-nitrophenyl)-2-propylsulfanyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinolin-6-one?
The canonical SMILES for 4-amino-8,8-dimethyl-5-(4-nitrophenyl)-2-propylsulfanyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinolin-6-one is CCCSc1nc(N)c2c(n1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-amino-8,8-dimethyl-5-(4-nitrophenyl)-2-propylsulfanyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinolin-6-one?
The InChIKey is FKAAFVDHIIKHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-4-9-31-21-25-19(23)18-16(12-5-7-13(8-6-12)27(29)30)17-14(24-20(18)26-21)10-22(2,3)11-15(17)28/h5-8,16H,4,9-11H2,1-3H3,(H3,23,24,25,26).
What are the key properties of 4-amino-8,8-dimethyl-5-(4-nitrophenyl)-2-propylsulfanyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinolin-6-one?
4-amino-8,8-dimethyl-5-(4-nitrophenyl)-2-propylsulfanyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinolin-6-one has a molecular weight of 439.54 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-8,8-dimethyl-5-(4-nitrophenyl)-2-propylsulfanyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinolin-6-one is sourced from PubChem (CID 51045330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).