8,8-dimethyl-5-(3-nitrophenyl)-2-propan-2-ylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione

C22H24N4O4S — CID 135535106

IUPAC8,8-dimethyl-5-(3-nitrophenyl)-2-propan-2-ylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCC(C)Sc1nc2c(c(=O)[nH]1)C(c1cccc([N+](=O)[O-])c1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C22H24N4O4S/c1-11(2)31-21-24-19-18(20(28)25-21)16(12-6-5-7-13(8-12)26(29)30)17-14(23-19)9-22(3,4)10-15(17)27/h5-8,11,16H,9-10H2,1-4H3,(H2,23,24,25,28)
InChIKeyVKEWRXUIQMIWHD-UHFFFAOYSA-N
MW440.53 g/mol
LogP4.38
Rot. Bonds4

About 8,8-dimethyl-5-(3-nitrophenyl)-2-propan-2-ylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione

8,8-dimethyl-5-(3-nitrophenyl)-2-propan-2-ylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135535106) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is 8,8-dimethyl-5-(3-nitrophenyl)-2-propan-2-ylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name8,8-dimethyl-5-(3-nitrophenyl)-2-propan-2-ylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135535106
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Name8,8-dimethyl-5-(3-nitrophenyl)-2-propan-2-ylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCC(C)Sc1nc2c(c(=O)[nH]1)C(c1cccc([N+](=O)[O-])c1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C22H24N4O4S/c1-11(2)31-21-24-19-18(20(28)25-21)16(12-6-5-7-13(8-12)26(29)30)17-14(23-19)9-22(3,4)10-15(17)27/h5-8,11,16H,9-10H2,1-4H3,(H2,23,24,25,28)
InChIKeyVKEWRXUIQMIWHD-UHFFFAOYSA-N
XLogP4.38
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8,8-dimethyl-5-(3-nitrophenyl)-2-propan-2-ylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione with MolForge

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Related Compounds

(5S)-5-(3-nitrophenyl)-2-propan-2-ylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135768400
5-(3-chlorophenyl)-8,8-dimethyl-2-propan-2-ylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135535100
(5R)-5-(4-hydroxy-3-nitrophenyl)-8,8-dimethyl-2-propan-2-ylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136745490
2-butylsulfanyl-8,8-dimethyl-5-(3-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135405636
(5S)-8,8-dimethyl-2-propan-2-ylsulfanyl-5-pyridin-3-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135593260
(5S)-2-[(2R)-butan-2-yl]sulfanyl-5-(3-nitrophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 136754984
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
(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-(3-methoxyphenyl)-8,8-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135935360
(5S)-5-(3-methoxyphenyl)-8,8-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135935361
8,8-dimethyl-5-(5-methylthiophen-2-yl)-2-propan-2-ylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135535121
2-butan-2-ylsulfanyl-8,8-dimethyl-5-pyridin-3-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135405559

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-5-(3-nitrophenyl)-2-propan-2-ylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 8,8-dimethyl-5-(3-nitrophenyl)-2-propan-2-ylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (CID 135535106) is 8,8-dimethyl-5-(3-nitrophenyl)-2-propan-2-ylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 8,8-dimethyl-5-(3-nitrophenyl)-2-propan-2-ylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 8,8-dimethyl-5-(3-nitrophenyl)-2-propan-2-ylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is CC(C)Sc1nc2c(c(=O)[nH]1)C(c1cccc([N+](=O)[O-])c1)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of 8,8-dimethyl-5-(3-nitrophenyl)-2-propan-2-ylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is VKEWRXUIQMIWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-11(2)31-21-24-19-18(20(28)25-21)16(12-6-5-7-13(8-12)26(29)30)17-14(23-19)9-22(3,4)10-15(17)27/h5-8,11,16H,9-10H2,1-4H3,(H2,23,24,25,28).
What are the key properties of 8,8-dimethyl-5-(3-nitrophenyl)-2-propan-2-ylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
8,8-dimethyl-5-(3-nitrophenyl)-2-propan-2-ylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 440.53 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-5-(3-nitrophenyl)-2-propan-2-ylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135535106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).