5-ethylsulfanyl-1,3-dimethyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione

C16H16N4O2S — CID 7110414

IUPAC5-ethylsulfanyl-1,3-dimethyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCSc1nc(-c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H16N4O2S/c1-4-23-14-11-13(19(2)16(22)20(3)15(11)21)17-12(18-14)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3
InChIKeyGZCMMDGFTNGXGN-UHFFFAOYSA-N
MW328.40 g/mol
LogP1.81
Rot. Bonds3

About 5-ethylsulfanyl-1,3-dimethyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione

5-ethylsulfanyl-1,3-dimethyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 7110414) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 5-ethylsulfanyl-1,3-dimethyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-ethylsulfanyl-1,3-dimethyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID7110414
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name5-ethylsulfanyl-1,3-dimethyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCSc1nc(-c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H16N4O2S/c1-4-23-14-11-13(19(2)16(22)20(3)15(11)21)17-12(18-14)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3
InChIKeyGZCMMDGFTNGXGN-UHFFFAOYSA-N
XLogP1.81
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfanyl-1,3-dimethyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 5-ethylsulfanyl-1,3-dimethyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 7110414) is 5-ethylsulfanyl-1,3-dimethyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-ethylsulfanyl-1,3-dimethyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-ethylsulfanyl-1,3-dimethyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione is CCSc1nc(-c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 5-ethylsulfanyl-1,3-dimethyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is GZCMMDGFTNGXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-4-23-14-11-13(19(2)16(22)20(3)15(11)21)17-12(18-14)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3.
What are the key properties of 5-ethylsulfanyl-1,3-dimethyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione?
5-ethylsulfanyl-1,3-dimethyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 328.40 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfanyl-1,3-dimethyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 7110414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).