(2R)-2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-dimethyl-3-oxobutanamide

C19H25N5O4S — CID 7205127

IUPAC(2R)-2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-dimethyl-3-oxobutanamide
SMILESCC(=O)[C@@H](Sc1nc(C2CCCC2)nc2c1c(=O)n(C)c(=O)n2C)C(=O)N(C)C
InChIInChI=1S/C19H25N5O4S/c1-10(25)13(18(27)22(2)3)29-16-12-15(23(4)19(28)24(5)17(12)26)20-14(21-16)11-8-6-7-9-11/h11,13H,6-9H2,1-5H3/t13-/m1/s1
InChIKeyLERZCSFDOJTSRS-CYBMUJFWSA-N
MW419.51 g/mol
LogP0.82
Rot. Bonds5

About (2R)-2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-dimethyl-3-oxobutanamide

(2R)-2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-dimethyl-3-oxobutanamide (PubChem CID 7205127) has the molecular formula C19H25N5O4S and a molecular weight of 419.51 g/mol. Its IUPAC name is (2R)-2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-dimethyl-3-oxobutanamide.

Molecular Properties

Compound Name(2R)-2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-dimethyl-3-oxobutanamide
PubChem CID7205127
Molecular FormulaC19H25N5O4S
Molecular Weight419.51 g/mol
Exact Mass419.16
IUPAC Name(2R)-2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-dimethyl-3-oxobutanamide
SMILESCC(=O)[C@@H](Sc1nc(C2CCCC2)nc2c1c(=O)n(C)c(=O)n2C)C(=O)N(C)C
InChIInChI=1S/C19H25N5O4S/c1-10(25)13(18(27)22(2)3)29-16-12-15(23(4)19(28)24(5)17(12)26)20-14(21-16)11-8-6-7-9-11/h11,13H,6-9H2,1-5H3/t13-/m1/s1
InChIKeyLERZCSFDOJTSRS-CYBMUJFWSA-N
XLogP0.82
TPSA107.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2R)-2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-dimethyl-3-oxobutanamide 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
(2S)-2-(7-cyclopropyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylbutanoic acid
CID 7110401
2-[7-(3-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide
CID 18561720
2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide
CID 18561750
7-cyclohexyl-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 16801264
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-(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
5-(2,4-dioxopentan-3-ylsulfanyl)-1,3-dimethyl-7-(3-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 16815656
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
7-cyclopropyl-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 7158959
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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-dimethyl-3-oxobutanamide?
The IUPAC name of (2R)-2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-dimethyl-3-oxobutanamide (CID 7205127) is (2R)-2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-dimethyl-3-oxobutanamide.
What is the SMILES notation for (2R)-2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-dimethyl-3-oxobutanamide?
The canonical SMILES for (2R)-2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-dimethyl-3-oxobutanamide is CC(=O)[C@@H](Sc1nc(C2CCCC2)nc2c1c(=O)n(C)c(=O)n2C)C(=O)N(C)C.
What is the InChIKey of (2R)-2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-dimethyl-3-oxobutanamide?
The InChIKey is LERZCSFDOJTSRS-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H25N5O4S/c1-10(25)13(18(27)22(2)3)29-16-12-15(23(4)19(28)24(5)17(12)26)20-14(21-16)11-8-6-7-9-11/h11,13H,6-9H2,1-5H3/t13-/m1/s1.
What are the key properties of (2R)-2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-dimethyl-3-oxobutanamide?
(2R)-2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-dimethyl-3-oxobutanamide has a molecular weight of 419.51 g/mol, XLogP of 0.82, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-dimethyl-3-oxobutanamide is sourced from PubChem (CID 7205127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).