7-cyclopentyl-1,3-dimethyl-5-(2-morpholin-4-ylethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione

C19H27N5O3S — CID 7199481

IUPAC7-cyclopentyl-1,3-dimethyl-5-(2-morpholin-4-ylethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(SCCN3CCOCC3)nc(C3CCCC3)nc2n(C)c1=O
InChIInChI=1S/C19H27N5O3S/c1-22-16-14(18(25)23(2)19(22)26)17(21-15(20-16)13-5-3-4-6-13)28-12-9-24-7-10-27-11-8-24/h13H,3-12H2,1-2H3
InChIKeyIFMSSPOZZKBENL-UHFFFAOYSA-N
MW405.52 g/mol
LogP1.11
Rot. Bonds5

About 7-cyclopentyl-1,3-dimethyl-5-(2-morpholin-4-ylethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione

7-cyclopentyl-1,3-dimethyl-5-(2-morpholin-4-ylethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 7199481) has the molecular formula C19H27N5O3S and a molecular weight of 405.52 g/mol. Its IUPAC name is 7-cyclopentyl-1,3-dimethyl-5-(2-morpholin-4-ylethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-cyclopentyl-1,3-dimethyl-5-(2-morpholin-4-ylethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID7199481
Molecular FormulaC19H27N5O3S
Molecular Weight405.52 g/mol
Exact Mass405.18
IUPAC Name7-cyclopentyl-1,3-dimethyl-5-(2-morpholin-4-ylethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(SCCN3CCOCC3)nc(C3CCCC3)nc2n(C)c1=O
InChIInChI=1S/C19H27N5O3S/c1-22-16-14(18(25)23(2)19(22)26)17(21-15(20-16)13-5-3-4-6-13)28-12-9-24-7-10-27-11-8-24/h13H,3-12H2,1-2H3
InChIKeyIFMSSPOZZKBENL-UHFFFAOYSA-N
XLogP1.11
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-1,3-dimethyl-5-(2-morpholin-4-ylethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-cyclopentyl-1,3-dimethyl-5-(2-morpholin-4-ylethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione (CID 7199481) is 7-cyclopentyl-1,3-dimethyl-5-(2-morpholin-4-ylethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-cyclopentyl-1,3-dimethyl-5-(2-morpholin-4-ylethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-cyclopentyl-1,3-dimethyl-5-(2-morpholin-4-ylethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(SCCN3CCOCC3)nc(C3CCCC3)nc2n(C)c1=O.
What is the InChIKey of 7-cyclopentyl-1,3-dimethyl-5-(2-morpholin-4-ylethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is IFMSSPOZZKBENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3S/c1-22-16-14(18(25)23(2)19(22)26)17(21-15(20-16)13-5-3-4-6-13)28-12-9-24-7-10-27-11-8-24/h13H,3-12H2,1-2H3.
What are the key properties of 7-cyclopentyl-1,3-dimethyl-5-(2-morpholin-4-ylethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
7-cyclopentyl-1,3-dimethyl-5-(2-morpholin-4-ylethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 405.52 g/mol, XLogP of 1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopentyl-1,3-dimethyl-5-(2-morpholin-4-ylethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 7199481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).