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

C18H19N5O4S — CID 7110441

IUPAC5-butylsulfanyl-1,3-dimethyl-7-(4-nitrophenyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCCCSc1nc(-c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H19N5O4S/c1-4-5-10-28-16-13-15(21(2)18(25)22(3)17(13)24)19-14(20-16)11-6-8-12(9-7-11)23(26)27/h6-9H,4-5,10H2,1-3H3
InChIKeyZARLADZNAASEBB-UHFFFAOYSA-N
MW401.45 g/mol
LogP2.49
Rot. Bonds6

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

5-butylsulfanyl-1,3-dimethyl-7-(4-nitrophenyl)pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 7110441) has the molecular formula C18H19N5O4S and a molecular weight of 401.45 g/mol. Its IUPAC name is 5-butylsulfanyl-1,3-dimethyl-7-(4-nitrophenyl)pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-butylsulfanyl-1,3-dimethyl-7-(4-nitrophenyl)pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID7110441
Molecular FormulaC18H19N5O4S
Molecular Weight401.45 g/mol
Exact Mass401.12
IUPAC Name5-butylsulfanyl-1,3-dimethyl-7-(4-nitrophenyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCCCSc1nc(-c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H19N5O4S/c1-4-5-10-28-16-13-15(21(2)18(25)22(3)17(13)24)19-14(20-16)11-6-8-12(9-7-11)23(26)27/h6-9H,4-5,10H2,1-3H3
InChIKeyZARLADZNAASEBB-UHFFFAOYSA-N
XLogP2.49
TPSA112.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 5-butylsulfanyl-1,3-dimethyl-7-(4-nitrophenyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 5-butylsulfanyl-1,3-dimethyl-7-(4-nitrophenyl)pyrimido[4,5-d]pyrimidine-2,4-dione (CID 7110441) is 5-butylsulfanyl-1,3-dimethyl-7-(4-nitrophenyl)pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-butylsulfanyl-1,3-dimethyl-7-(4-nitrophenyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-butylsulfanyl-1,3-dimethyl-7-(4-nitrophenyl)pyrimido[4,5-d]pyrimidine-2,4-dione is CCCCSc1nc(-c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 5-butylsulfanyl-1,3-dimethyl-7-(4-nitrophenyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is ZARLADZNAASEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4S/c1-4-5-10-28-16-13-15(21(2)18(25)22(3)17(13)24)19-14(20-16)11-6-8-12(9-7-11)23(26)27/h6-9H,4-5,10H2,1-3H3.
What are the key properties of 5-butylsulfanyl-1,3-dimethyl-7-(4-nitrophenyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
5-butylsulfanyl-1,3-dimethyl-7-(4-nitrophenyl)pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 401.45 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylsulfanyl-1,3-dimethyl-7-(4-nitrophenyl)pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 7110441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).