(2S)-2-(7-cyclopropyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylbutanoic acid

C15H18N4O4S — CID 7110401

IUPAC(2S)-2-(7-cyclopropyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylbutanoic acid
SMILESCC[C@H](Sc1nc(C2CC2)nc2c1c(=O)n(C)c(=O)n2C)C(=O)O
InChIInChI=1S/C15H18N4O4S/c1-4-8(14(21)22)24-12-9-11(16-10(17-12)7-5-6-7)18(2)15(23)19(3)13(9)20/h7-8H,4-6H2,1-3H3,(H,21,22)/t8-/m0/s1
InChIKeyVVRNPGUEQWCRNQ-QMMMGPOBSA-N
MW350.40 g/mol
LogP0.86
Rot. Bonds5

About (2S)-2-(7-cyclopropyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylbutanoic acid

(2S)-2-(7-cyclopropyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylbutanoic acid (PubChem CID 7110401) has the molecular formula C15H18N4O4S and a molecular weight of 350.40 g/mol. Its IUPAC name is (2S)-2-(7-cyclopropyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(7-cyclopropyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylbutanoic acid
PubChem CID7110401
Molecular FormulaC15H18N4O4S
Molecular Weight350.40 g/mol
Exact Mass350.10
IUPAC Name(2S)-2-(7-cyclopropyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylbutanoic acid
SMILESCC[C@H](Sc1nc(C2CC2)nc2c1c(=O)n(C)c(=O)n2C)C(=O)O
InChIInChI=1S/C15H18N4O4S/c1-4-8(14(21)22)24-12-9-11(16-10(17-12)7-5-6-7)18(2)15(23)19(3)13(9)20/h7-8H,4-6H2,1-3H3,(H,21,22)/t8-/m0/s1
InChIKeyVVRNPGUEQWCRNQ-QMMMGPOBSA-N
XLogP0.86
TPSA107.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-2-(7-cyclopropyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylbutanoic acid with MolForge

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Related Compounds

2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-dimethyl-3-oxobutanamide
CID 22581532
(2R)-2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-dimethyl-3-oxobutanamide
CID 7205127
4-(1-carboxypropylsulfanyl)-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid
CID 64667300
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-1,3-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 5310432
2-(7-cyclopropyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 22581481
7-cyclohexyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 18561688
7-cyclopropyl-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 40998167
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
2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 40859622
(2R)-2-[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanoate
CID 7199443

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(7-cyclopropyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylbutanoic acid?
The IUPAC name of (2S)-2-(7-cyclopropyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylbutanoic acid (CID 7110401) is (2S)-2-(7-cyclopropyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-(7-cyclopropyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylbutanoic acid?
The canonical SMILES for (2S)-2-(7-cyclopropyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylbutanoic acid is CC[C@H](Sc1nc(C2CC2)nc2c1c(=O)n(C)c(=O)n2C)C(=O)O.
What is the InChIKey of (2S)-2-(7-cyclopropyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylbutanoic acid?
The InChIKey is VVRNPGUEQWCRNQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H18N4O4S/c1-4-8(14(21)22)24-12-9-11(16-10(17-12)7-5-6-7)18(2)15(23)19(3)13(9)20/h7-8H,4-6H2,1-3H3,(H,21,22)/t8-/m0/s1.
What are the key properties of (2S)-2-(7-cyclopropyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylbutanoic acid?
(2S)-2-(7-cyclopropyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylbutanoic acid has a molecular weight of 350.40 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(7-cyclopropyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylbutanoic acid is sourced from PubChem (CID 7110401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).