5-[(4-chlorophenyl)methylsulfanyl]-1,3-dimethyl-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione

C19H15ClN4O2S2 — CID 40998251

IUPAC5-[(4-chlorophenyl)methylsulfanyl]-1,3-dimethyl-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(SCc3ccc(Cl)cc3)nc(-c3cccs3)nc2n(C)c1=O
InChIInChI=1S/C19H15ClN4O2S2/c1-23-16-14(18(25)24(2)19(23)26)17(22-15(21-16)13-4-3-9-27-13)28-10-11-5-7-12(20)8-6-11/h3-9H,10H2,1-2H3
InChIKeyDKOHLUYOAJWGNI-UHFFFAOYSA-N
MW430.94 g/mol
LogP3.70
Rot. Bonds4

About 5-[(4-chlorophenyl)methylsulfanyl]-1,3-dimethyl-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione

5-[(4-chlorophenyl)methylsulfanyl]-1,3-dimethyl-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 40998251) has the molecular formula C19H15ClN4O2S2 and a molecular weight of 430.94 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylsulfanyl]-1,3-dimethyl-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methylsulfanyl]-1,3-dimethyl-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID40998251
Molecular FormulaC19H15ClN4O2S2
Molecular Weight430.94 g/mol
Exact Mass430.03
IUPAC Name5-[(4-chlorophenyl)methylsulfanyl]-1,3-dimethyl-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(SCc3ccc(Cl)cc3)nc(-c3cccs3)nc2n(C)c1=O
InChIInChI=1S/C19H15ClN4O2S2/c1-23-16-14(18(25)24(2)19(23)26)17(22-15(21-16)13-4-3-9-27-13)28-10-11-5-7-12(20)8-6-11/h3-9H,10H2,1-2H3
InChIKeyDKOHLUYOAJWGNI-UHFFFAOYSA-N
XLogP3.70
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]-1,3-dimethyl-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]-1,3-dimethyl-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 40998251) is 5-[(4-chlorophenyl)methylsulfanyl]-1,3-dimethyl-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(4-chlorophenyl)methylsulfanyl]-1,3-dimethyl-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-[(4-chlorophenyl)methylsulfanyl]-1,3-dimethyl-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(SCc3ccc(Cl)cc3)nc(-c3cccs3)nc2n(C)c1=O.
What is the InChIKey of 5-[(4-chlorophenyl)methylsulfanyl]-1,3-dimethyl-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is DKOHLUYOAJWGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O2S2/c1-23-16-14(18(25)24(2)19(23)26)17(22-15(21-16)13-4-3-9-27-13)28-10-11-5-7-12(20)8-6-11/h3-9H,10H2,1-2H3.
What are the key properties of 5-[(4-chlorophenyl)methylsulfanyl]-1,3-dimethyl-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione?
5-[(4-chlorophenyl)methylsulfanyl]-1,3-dimethyl-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 430.94 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methylsulfanyl]-1,3-dimethyl-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 40998251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).