1,7-dicyclopropyl-5-[2-(2,5-diethylphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione

C24H26N4O3S — CID 24623268

IUPAC1,7-dicyclopropyl-5-[2-(2,5-diethylphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCc1ccc(CC)c(C(=O)CSc2nc(C3CC3)nc3c2c(=O)[nH]c(=O)n3C2CC2)c1
InChIInChI=1S/C24H26N4O3S/c1-3-13-5-6-14(4-2)17(11-13)18(29)12-32-23-19-21(25-20(26-23)15-7-8-15)28(16-9-10-16)24(31)27-22(19)30/h5-6,11,15-16H,3-4,7-10,12H2,1-2H3,(H,27,30,31)
InChIKeySWYZCBILPMRKIC-UHFFFAOYSA-N
MW450.56 g/mol
LogP3.79
Rot. Bonds8

About 1,7-dicyclopropyl-5-[2-(2,5-diethylphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione

1,7-dicyclopropyl-5-[2-(2,5-diethylphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 24623268) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is 1,7-dicyclopropyl-5-[2-(2,5-diethylphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,7-dicyclopropyl-5-[2-(2,5-diethylphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID24623268
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Name1,7-dicyclopropyl-5-[2-(2,5-diethylphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCc1ccc(CC)c(C(=O)CSc2nc(C3CC3)nc3c2c(=O)[nH]c(=O)n3C2CC2)c1
InChIInChI=1S/C24H26N4O3S/c1-3-13-5-6-14(4-2)17(11-13)18(29)12-32-23-19-21(25-20(26-23)15-7-8-15)28(16-9-10-16)24(31)27-22(19)30/h5-6,11,15-16H,3-4,7-10,12H2,1-2H3,(H,27,30,31)
InChIKeySWYZCBILPMRKIC-UHFFFAOYSA-N
XLogP3.79
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,7-dicyclopropyl-5-[2-(2,5-diethylphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 1,7-dicyclopropyl-5-[2-(2,5-diethylphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 24623268) is 1,7-dicyclopropyl-5-[2-(2,5-diethylphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1,7-dicyclopropyl-5-[2-(2,5-diethylphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 1,7-dicyclopropyl-5-[2-(2,5-diethylphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione is CCc1ccc(CC)c(C(=O)CSc2nc(C3CC3)nc3c2c(=O)[nH]c(=O)n3C2CC2)c1.
What is the InChIKey of 1,7-dicyclopropyl-5-[2-(2,5-diethylphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is SWYZCBILPMRKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-3-13-5-6-14(4-2)17(11-13)18(29)12-32-23-19-21(25-20(26-23)15-7-8-15)28(16-9-10-16)24(31)27-22(19)30/h5-6,11,15-16H,3-4,7-10,12H2,1-2H3,(H,27,30,31).
What are the key properties of 1,7-dicyclopropyl-5-[2-(2,5-diethylphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
1,7-dicyclopropyl-5-[2-(2,5-diethylphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 450.56 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dicyclopropyl-5-[2-(2,5-diethylphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 24623268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).