7-tert-butyl-5-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione

C23H23ClN4O4S — CID 16544494

IUPAC7-tert-butyl-5-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1cc2oc(=O)cc(CSc3nc(C(C)(C)C)nc4c3c(=O)n(C)c(=O)n4C)c2cc1Cl
InChIInChI=1S/C23H23ClN4O4S/c1-11-7-15-13(9-14(11)24)12(8-16(29)32-15)10-33-19-17-18(25-21(26-19)23(2,3)4)27(5)22(31)28(6)20(17)30/h7-9H,10H2,1-6H3
InChIKeyVUYFESIKHOLMBC-UHFFFAOYSA-N
MW486.98 g/mol
LogP3.69
Rot. Bonds3

About 7-tert-butyl-5-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione

7-tert-butyl-5-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 16544494) has the molecular formula C23H23ClN4O4S and a molecular weight of 486.98 g/mol. Its IUPAC name is 7-tert-butyl-5-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-tert-butyl-5-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID16544494
Molecular FormulaC23H23ClN4O4S
Molecular Weight486.98 g/mol
Exact Mass486.11
IUPAC Name7-tert-butyl-5-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1cc2oc(=O)cc(CSc3nc(C(C)(C)C)nc4c3c(=O)n(C)c(=O)n4C)c2cc1Cl
InChIInChI=1S/C23H23ClN4O4S/c1-11-7-15-13(9-14(11)24)12(8-16(29)32-15)10-33-19-17-18(25-21(26-19)23(2,3)4)27(5)22(31)28(6)20(17)30/h7-9H,10H2,1-6H3
InChIKeyVUYFESIKHOLMBC-UHFFFAOYSA-N
XLogP3.69
TPSA99.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.98
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-5-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-tert-butyl-5-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 16544494) is 7-tert-butyl-5-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-tert-butyl-5-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-tert-butyl-5-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is Cc1cc2oc(=O)cc(CSc3nc(C(C)(C)C)nc4c3c(=O)n(C)c(=O)n4C)c2cc1Cl.
What is the InChIKey of 7-tert-butyl-5-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is VUYFESIKHOLMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O4S/c1-11-7-15-13(9-14(11)24)12(8-16(29)32-15)10-33-19-17-18(25-21(26-19)23(2,3)4)27(5)22(31)28(6)20(17)30/h7-9H,10H2,1-6H3.
What are the key properties of 7-tert-butyl-5-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
7-tert-butyl-5-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 486.98 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-5-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 16544494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).