1,7-dicyclopropyl-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione

C20H21N5O3S — CID 86901136

IUPAC1,7-dicyclopropyl-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(C2CC2)c2nc(C3CC3)nc(SCc3noc4c3CCCC4)c12
InChIInChI=1S/C20H21N5O3S/c26-18-15-17(25(11-7-8-11)20(27)23-18)21-16(10-5-6-10)22-19(15)29-9-13-12-3-1-2-4-14(12)28-24-13/h10-11H,1-9H2,(H,23,26,27)
InChIKeyJIXIRKLOIRVVOP-UHFFFAOYSA-N
MW411.49 g/mol
LogP2.85
Rot. Bonds5

About 1,7-dicyclopropyl-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione

1,7-dicyclopropyl-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 86901136) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 1,7-dicyclopropyl-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,7-dicyclopropyl-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID86901136
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name1,7-dicyclopropyl-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(C2CC2)c2nc(C3CC3)nc(SCc3noc4c3CCCC4)c12
InChIInChI=1S/C20H21N5O3S/c26-18-15-17(25(11-7-8-11)20(27)23-18)21-16(10-5-6-10)22-19(15)29-9-13-12-3-1-2-4-14(12)28-24-13/h10-11H,1-9H2,(H,23,26,27)
InChIKeyJIXIRKLOIRVVOP-UHFFFAOYSA-N
XLogP2.85
TPSA106.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1,7-dicyclopropyl-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,7-dicyclopropyl-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 1,7-dicyclopropyl-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione (CID 86901136) is 1,7-dicyclopropyl-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1,7-dicyclopropyl-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 1,7-dicyclopropyl-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(C2CC2)c2nc(C3CC3)nc(SCc3noc4c3CCCC4)c12.
What is the InChIKey of 1,7-dicyclopropyl-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is JIXIRKLOIRVVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c26-18-15-17(25(11-7-8-11)20(27)23-18)21-16(10-5-6-10)22-19(15)29-9-13-12-3-1-2-4-14(12)28-24-13/h10-11H,1-9H2,(H,23,26,27).
What are the key properties of 1,7-dicyclopropyl-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
1,7-dicyclopropyl-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 411.49 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dicyclopropyl-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 86901136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).