7-cyclohexyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione

C23H26N4O4S — CID 18561688

IUPAC7-cyclohexyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCOc1ccc(C(=O)CSc2nc(C3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C23H26N4O4S/c1-26-20-18(22(29)27(2)23(26)30)21(25-19(24-20)15-7-5-4-6-8-15)32-13-17(28)14-9-11-16(31-3)12-10-14/h9-12,15H,4-8,13H2,1-3H3
InChIKeyYDRBWQQZYPAWNN-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.06
Rot. Bonds6

About 7-cyclohexyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione

7-cyclohexyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 18561688) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is 7-cyclohexyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-cyclohexyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID18561688
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Name7-cyclohexyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCOc1ccc(C(=O)CSc2nc(C3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C23H26N4O4S/c1-26-20-18(22(29)27(2)23(26)30)21(25-19(24-20)15-7-5-4-6-8-15)32-13-17(28)14-9-11-16(31-3)12-10-14/h9-12,15H,4-8,13H2,1-3H3
InChIKeyYDRBWQQZYPAWNN-UHFFFAOYSA-N
XLogP3.06
TPSA96.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-cyclohexyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-cyclohexyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 18561688) is 7-cyclohexyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-cyclohexyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-cyclohexyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is COc1ccc(C(=O)CSc2nc(C3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 7-cyclohexyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is YDRBWQQZYPAWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-26-20-18(22(29)27(2)23(26)30)21(25-19(24-20)15-7-5-4-6-8-15)32-13-17(28)14-9-11-16(31-3)12-10-14/h9-12,15H,4-8,13H2,1-3H3.
What are the key properties of 7-cyclohexyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
7-cyclohexyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 454.55 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohexyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 18561688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).