7-cyclopentyl-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione

C23H25N5O3S — CID 16801259

IUPAC7-cyclopentyl-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(SCC(=O)N3CCc4ccccc43)nc(C3CCCC3)nc2n(C)c1=O
InChIInChI=1S/C23H25N5O3S/c1-26-20-18(22(30)27(2)23(26)31)21(25-19(24-20)15-8-3-4-9-15)32-13-17(29)28-12-11-14-7-5-6-10-16(14)28/h5-7,10,15H,3-4,8-9,11-13H2,1-2H3
InChIKeyBPKRMRZZMFBOAM-UHFFFAOYSA-N
MW451.55 g/mol
LogP2.37
Rot. Bonds4

About 7-cyclopentyl-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione

7-cyclopentyl-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 16801259) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is 7-cyclopentyl-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-cyclopentyl-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID16801259
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Name7-cyclopentyl-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(SCC(=O)N3CCc4ccccc43)nc(C3CCCC3)nc2n(C)c1=O
InChIInChI=1S/C23H25N5O3S/c1-26-20-18(22(30)27(2)23(26)31)21(25-19(24-20)15-8-3-4-9-15)32-13-17(29)28-12-11-14-7-5-6-10-16(14)28/h5-7,10,15H,3-4,8-9,11-13H2,1-2H3
InChIKeyBPKRMRZZMFBOAM-UHFFFAOYSA-N
XLogP2.37
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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-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-cyclohexyl-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 16801264
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-cyclopropyl-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 7158959
N-(1,3-benzothiazol-2-yl)-2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 22581529
7-tert-butyl-1,3-dimethyl-5-[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 55468338
N-(1,3-benzothiazol-2-yl)-2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 18561681
N-(3-chlorophenyl)-2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 40860070
2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 22581523
2-(7-cyclopropyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 22581481
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-cyclopentyl-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-cyclopentyl-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 16801259) is 7-cyclopentyl-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-cyclopentyl-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-cyclopentyl-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(SCC(=O)N3CCc4ccccc43)nc(C3CCCC3)nc2n(C)c1=O.
What is the InChIKey of 7-cyclopentyl-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is BPKRMRZZMFBOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-26-20-18(22(30)27(2)23(26)31)21(25-19(24-20)15-8-3-4-9-15)32-13-17(29)28-12-11-14-7-5-6-10-16(14)28/h5-7,10,15H,3-4,8-9,11-13H2,1-2H3.
What are the key properties of 7-cyclopentyl-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
7-cyclopentyl-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 451.55 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopentyl-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 16801259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).