7-cyclopropyl-1,3-dimethyl-5-phenacylsulfanylpyrimido[4,5-d]pyrimidine-2,4-dione

C19H18N4O3S — CID 5310511

IUPAC7-cyclopropyl-1,3-dimethyl-5-phenacylsulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(SCC(=O)c3ccccc3)nc(C3CC3)nc2n(C)c1=O
InChIInChI=1S/C19H18N4O3S/c1-22-16-14(18(25)23(2)19(22)26)17(21-15(20-16)12-8-9-12)27-10-13(24)11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3
InChIKeyDHEQHASXSVCXNF-UHFFFAOYSA-N
MW382.45 g/mol
LogP1.88
Rot. Bonds5

About 7-cyclopropyl-1,3-dimethyl-5-phenacylsulfanylpyrimido[4,5-d]pyrimidine-2,4-dione

7-cyclopropyl-1,3-dimethyl-5-phenacylsulfanylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 5310511) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 7-cyclopropyl-1,3-dimethyl-5-phenacylsulfanylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-cyclopropyl-1,3-dimethyl-5-phenacylsulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID5310511
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name7-cyclopropyl-1,3-dimethyl-5-phenacylsulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(SCC(=O)c3ccccc3)nc(C3CC3)nc2n(C)c1=O
InChIInChI=1S/C19H18N4O3S/c1-22-16-14(18(25)23(2)19(22)26)17(21-15(20-16)12-8-9-12)27-10-13(24)11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3
InChIKeyDHEQHASXSVCXNF-UHFFFAOYSA-N
XLogP1.88
TPSA86.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopropyl-1,3-dimethyl-5-phenacylsulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-cyclopropyl-1,3-dimethyl-5-phenacylsulfanylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 5310511) is 7-cyclopropyl-1,3-dimethyl-5-phenacylsulfanylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-cyclopropyl-1,3-dimethyl-5-phenacylsulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-cyclopropyl-1,3-dimethyl-5-phenacylsulfanylpyrimido[4,5-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(SCC(=O)c3ccccc3)nc(C3CC3)nc2n(C)c1=O.
What is the InChIKey of 7-cyclopropyl-1,3-dimethyl-5-phenacylsulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is DHEQHASXSVCXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-22-16-14(18(25)23(2)19(22)26)17(21-15(20-16)12-8-9-12)27-10-13(24)11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3.
What are the key properties of 7-cyclopropyl-1,3-dimethyl-5-phenacylsulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
7-cyclopropyl-1,3-dimethyl-5-phenacylsulfanylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 382.45 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopropyl-1,3-dimethyl-5-phenacylsulfanylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 5310511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).