7-cyclohexyl-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione

C20H27N5O3S — CID 16801264

IUPAC7-cyclohexyl-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(SCC(=O)N3CCCC3)nc(C3CCCCC3)nc2n(C)c1=O
InChIInChI=1S/C20H27N5O3S/c1-23-17-15(19(27)24(2)20(23)28)18(29-12-14(26)25-10-6-7-11-25)22-16(21-17)13-8-4-3-5-9-13/h13H,3-12H2,1-2H3
InChIKeyDXECCYMZRPEKGP-UHFFFAOYSA-N
MW417.54 g/mol
LogP1.79
Rot. Bonds4

About 7-cyclohexyl-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione

7-cyclohexyl-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 16801264) has the molecular formula C20H27N5O3S and a molecular weight of 417.54 g/mol. Its IUPAC name is 7-cyclohexyl-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-cyclohexyl-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID16801264
Molecular FormulaC20H27N5O3S
Molecular Weight417.54 g/mol
Exact Mass417.18
IUPAC Name7-cyclohexyl-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(SCC(=O)N3CCCC3)nc(C3CCCCC3)nc2n(C)c1=O
InChIInChI=1S/C20H27N5O3S/c1-23-17-15(19(27)24(2)20(23)28)18(29-12-14(26)25-10-6-7-11-25)22-16(21-17)13-8-4-3-5-9-13/h13H,3-12H2,1-2H3
InChIKeyDXECCYMZRPEKGP-UHFFFAOYSA-N
XLogP1.79
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-cyclopropyl-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 7158959
7-cyclopropyl-1,3-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 5310432
7-cyclopentyl-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 16801259
7-cyclohexyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 18561688
7-cyclopentyl-5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 16812391
7-(methoxymethyl)-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 7475815
1,3-dimethyl-7-(2-methylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 24982103
7-cyclopropyl-5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 5310183
7-(2-fluorophenyl)-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 16812399
7-(3-fluorophenyl)-1,3-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 40864702
N-(3-chlorophenyl)-2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 40860070
2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2,4-difluorophenyl)acetamide
CID 40859918

Frequently Asked Questions

What is the IUPAC name of 7-cyclohexyl-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-cyclohexyl-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 16801264) is 7-cyclohexyl-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-cyclohexyl-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-cyclohexyl-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(SCC(=O)N3CCCC3)nc(C3CCCCC3)nc2n(C)c1=O.
What is the InChIKey of 7-cyclohexyl-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is DXECCYMZRPEKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3S/c1-23-17-15(19(27)24(2)20(23)28)18(29-12-14(26)25-10-6-7-11-25)22-16(21-17)13-8-4-3-5-9-13/h13H,3-12H2,1-2H3.
What are the key properties of 7-cyclohexyl-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
7-cyclohexyl-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 417.54 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohexyl-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 16801264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).