1,3-dimethyl-5-phenacylsulfanyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione

C19H20N4O3S — CID 7110352

IUPAC1,3-dimethyl-5-phenacylsulfanyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCCc1nc(SCC(=O)c2ccccc2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C19H20N4O3S/c1-4-8-14-20-16-15(18(25)23(3)19(26)22(16)2)17(21-14)27-11-13(24)12-9-6-5-7-10-12/h5-7,9-10H,4,8,11H2,1-3H3
InChIKeyIUROYAWEAIFHQK-UHFFFAOYSA-N
MW384.46 g/mol
LogP1.95
Rot. Bonds6

About 1,3-dimethyl-5-phenacylsulfanyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione

1,3-dimethyl-5-phenacylsulfanyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 7110352) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is 1,3-dimethyl-5-phenacylsulfanyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-5-phenacylsulfanyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID7110352
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name1,3-dimethyl-5-phenacylsulfanyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCCc1nc(SCC(=O)c2ccccc2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C19H20N4O3S/c1-4-8-14-20-16-15(18(25)23(3)19(26)22(16)2)17(21-14)27-11-13(24)12-9-6-5-7-10-12/h5-7,9-10H,4,8,11H2,1-3H3
InChIKeyIUROYAWEAIFHQK-UHFFFAOYSA-N
XLogP1.95
TPSA86.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-phenacylsulfanyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-5-phenacylsulfanyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 7110352) is 1,3-dimethyl-5-phenacylsulfanyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-5-phenacylsulfanyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-5-phenacylsulfanyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione is CCCc1nc(SCC(=O)c2ccccc2)c2c(=O)n(C)c(=O)n(C)c2n1.
What is the InChIKey of 1,3-dimethyl-5-phenacylsulfanyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is IUROYAWEAIFHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-4-8-14-20-16-15(18(25)23(3)19(26)22(16)2)17(21-14)27-11-13(24)12-9-6-5-7-10-12/h5-7,9-10H,4,8,11H2,1-3H3.
What are the key properties of 1,3-dimethyl-5-phenacylsulfanyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione?
1,3-dimethyl-5-phenacylsulfanyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 384.46 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-phenacylsulfanyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 7110352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).