1,3-dimethyl-5-(3-methylbutylsulfanyl)-7-(4-nitrophenyl)pyrimido[4,5-d]pyrimidine-2,4-dione

C19H21N5O4S — CID 7110444

IUPAC1,3-dimethyl-5-(3-methylbutylsulfanyl)-7-(4-nitrophenyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCC(C)CCSc1nc(-c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H21N5O4S/c1-11(2)9-10-29-17-14-16(22(3)19(26)23(4)18(14)25)20-15(21-17)12-5-7-13(8-6-12)24(27)28/h5-8,11H,9-10H2,1-4H3
InChIKeyUEGYVQDAENPXKK-UHFFFAOYSA-N
MW415.48 g/mol
LogP2.74
Rot. Bonds6

About 1,3-dimethyl-5-(3-methylbutylsulfanyl)-7-(4-nitrophenyl)pyrimido[4,5-d]pyrimidine-2,4-dione

1,3-dimethyl-5-(3-methylbutylsulfanyl)-7-(4-nitrophenyl)pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 7110444) has the molecular formula C19H21N5O4S and a molecular weight of 415.48 g/mol. Its IUPAC name is 1,3-dimethyl-5-(3-methylbutylsulfanyl)-7-(4-nitrophenyl)pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-5-(3-methylbutylsulfanyl)-7-(4-nitrophenyl)pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID7110444
Molecular FormulaC19H21N5O4S
Molecular Weight415.48 g/mol
Exact Mass415.13
IUPAC Name1,3-dimethyl-5-(3-methylbutylsulfanyl)-7-(4-nitrophenyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCC(C)CCSc1nc(-c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H21N5O4S/c1-11(2)9-10-29-17-14-16(22(3)19(26)23(4)18(14)25)20-15(21-17)12-5-7-13(8-6-12)24(27)28/h5-8,11H,9-10H2,1-4H3
InChIKeyUEGYVQDAENPXKK-UHFFFAOYSA-N
XLogP2.74
TPSA112.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(3-methylbutylsulfanyl)-7-(4-nitrophenyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-5-(3-methylbutylsulfanyl)-7-(4-nitrophenyl)pyrimido[4,5-d]pyrimidine-2,4-dione (CID 7110444) is 1,3-dimethyl-5-(3-methylbutylsulfanyl)-7-(4-nitrophenyl)pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-5-(3-methylbutylsulfanyl)-7-(4-nitrophenyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-5-(3-methylbutylsulfanyl)-7-(4-nitrophenyl)pyrimido[4,5-d]pyrimidine-2,4-dione is CC(C)CCSc1nc(-c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-5-(3-methylbutylsulfanyl)-7-(4-nitrophenyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is UEGYVQDAENPXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4S/c1-11(2)9-10-29-17-14-16(22(3)19(26)23(4)18(14)25)20-15(21-17)12-5-7-13(8-6-12)24(27)28/h5-8,11H,9-10H2,1-4H3.
What are the key properties of 1,3-dimethyl-5-(3-methylbutylsulfanyl)-7-(4-nitrophenyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
1,3-dimethyl-5-(3-methylbutylsulfanyl)-7-(4-nitrophenyl)pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 415.48 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(3-methylbutylsulfanyl)-7-(4-nitrophenyl)pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 7110444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).