3,7-dimethyl-1-(2-methylpropyl)-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione

C18H25N5O4S — CID 2524431

IUPAC3,7-dimethyl-1-(2-methylpropyl)-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1nc(SCC(=O)N2CCOCC2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1
InChIInChI=1S/C18H25N5O4S/c1-11(2)9-23-15-14(17(25)21(4)18(23)26)16(20-12(3)19-15)28-10-13(24)22-5-7-27-8-6-22/h11H,5-10H2,1-4H3
InChIKeyGBHVJYMWRNRRFR-UHFFFAOYSA-N
MW407.50 g/mol
LogP0.41
Rot. Bonds5

About 3,7-dimethyl-1-(2-methylpropyl)-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione

3,7-dimethyl-1-(2-methylpropyl)-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 2524431) has the molecular formula C18H25N5O4S and a molecular weight of 407.50 g/mol. Its IUPAC name is 3,7-dimethyl-1-(2-methylpropyl)-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3,7-dimethyl-1-(2-methylpropyl)-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID2524431
Molecular FormulaC18H25N5O4S
Molecular Weight407.50 g/mol
Exact Mass407.16
IUPAC Name3,7-dimethyl-1-(2-methylpropyl)-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1nc(SCC(=O)N2CCOCC2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1
InChIInChI=1S/C18H25N5O4S/c1-11(2)9-23-15-14(17(25)21(4)18(23)26)16(20-12(3)19-15)28-10-13(24)22-5-7-27-8-6-22/h11H,5-10H2,1-4H3
InChIKeyGBHVJYMWRNRRFR-UHFFFAOYSA-N
XLogP0.41
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-(2-methylpropyl)-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 3,7-dimethyl-1-(2-methylpropyl)-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 2524431) is 3,7-dimethyl-1-(2-methylpropyl)-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3,7-dimethyl-1-(2-methylpropyl)-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 3,7-dimethyl-1-(2-methylpropyl)-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione is Cc1nc(SCC(=O)N2CCOCC2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1.
What is the InChIKey of 3,7-dimethyl-1-(2-methylpropyl)-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is GBHVJYMWRNRRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O4S/c1-11(2)9-23-15-14(17(25)21(4)18(23)26)16(20-12(3)19-15)28-10-13(24)22-5-7-27-8-6-22/h11H,5-10H2,1-4H3.
What are the key properties of 3,7-dimethyl-1-(2-methylpropyl)-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
3,7-dimethyl-1-(2-methylpropyl)-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 407.50 g/mol, XLogP of 0.41, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-(2-methylpropyl)-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 2524431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).