7-cyclopropyl-1,3-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione

C23H26N6O3S — CID 5310432

IUPAC7-cyclopropyl-1,3-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(SCC(=O)N3CCN(c4ccccc4)CC3)nc(C3CC3)nc2n(C)c1=O
InChIInChI=1S/C23H26N6O3S/c1-26-20-18(22(31)27(2)23(26)32)21(25-19(24-20)15-8-9-15)33-14-17(30)29-12-10-28(11-13-29)16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3
InChIKeyARCRUYNKVDROBZ-UHFFFAOYSA-N
MW466.57 g/mol
LogP1.35
Rot. Bonds5

About 7-cyclopropyl-1,3-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione

7-cyclopropyl-1,3-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 5310432) has the molecular formula C23H26N6O3S and a molecular weight of 466.57 g/mol. Its IUPAC name is 7-cyclopropyl-1,3-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-cyclopropyl-1,3-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID5310432
Molecular FormulaC23H26N6O3S
Molecular Weight466.57 g/mol
Exact Mass466.18
IUPAC Name7-cyclopropyl-1,3-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(SCC(=O)N3CCN(c4ccccc4)CC3)nc(C3CC3)nc2n(C)c1=O
InChIInChI=1S/C23H26N6O3S/c1-26-20-18(22(31)27(2)23(26)32)21(25-19(24-20)15-8-9-15)33-14-17(30)29-12-10-28(11-13-29)16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3
InChIKeyARCRUYNKVDROBZ-UHFFFAOYSA-N
XLogP1.35
TPSA93.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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-cyclohexyl-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 16801264
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-tert-butyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 16544519
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-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
2-(7-cyclopropyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 22581481
ethyl 4-[2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]piperazine-1-carboxylate
CID 16800716
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-(2-fluorophenyl)-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 16812399
7-cyclohexyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 18561688

Frequently Asked Questions

What is the IUPAC name of 7-cyclopropyl-1,3-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-cyclopropyl-1,3-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 5310432) is 7-cyclopropyl-1,3-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-cyclopropyl-1,3-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-cyclopropyl-1,3-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(SCC(=O)N3CCN(c4ccccc4)CC3)nc(C3CC3)nc2n(C)c1=O.
What is the InChIKey of 7-cyclopropyl-1,3-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is ARCRUYNKVDROBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3S/c1-26-20-18(22(31)27(2)23(26)32)21(25-19(24-20)15-8-9-15)33-14-17(30)29-12-10-28(11-13-29)16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3.
What are the key properties of 7-cyclopropyl-1,3-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
7-cyclopropyl-1,3-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 466.57 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopropyl-1,3-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 5310432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).