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

C20H20FN5O4S — CID 18561752

IUPAC7-(2-fluorophenyl)-1,3-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(SCC(=O)N3CCOCC3)nc(-c3ccccc3F)nc2n(C)c1=O
InChIInChI=1S/C20H20FN5O4S/c1-24-17-15(19(28)25(2)20(24)29)18(31-11-14(27)26-7-9-30-10-8-26)23-16(22-17)12-5-3-4-6-13(12)21/h3-6H,7-11H2,1-2H3
InChIKeyQJAPCPZLKDZRQQ-UHFFFAOYSA-N
MW445.48 g/mol
LogP0.78
Rot. Bonds4

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

7-(2-fluorophenyl)-1,3-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 18561752) has the molecular formula C20H20FN5O4S and a molecular weight of 445.48 g/mol. Its IUPAC name is 7-(2-fluorophenyl)-1,3-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-(2-fluorophenyl)-1,3-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID18561752
Molecular FormulaC20H20FN5O4S
Molecular Weight445.48 g/mol
Exact Mass445.12
IUPAC Name7-(2-fluorophenyl)-1,3-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(SCC(=O)N3CCOCC3)nc(-c3ccccc3F)nc2n(C)c1=O
InChIInChI=1S/C20H20FN5O4S/c1-24-17-15(19(28)25(2)20(24)29)18(31-11-14(27)26-7-9-30-10-8-26)23-16(22-17)12-5-3-4-6-13(12)21/h3-6H,7-11H2,1-2H3
InChIKeyQJAPCPZLKDZRQQ-UHFFFAOYSA-N
XLogP0.78
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-(2-fluorophenyl)-1,3-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[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 7-(2-fluorophenyl)-1,3-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-(2-fluorophenyl)-1,3-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 18561752) is 7-(2-fluorophenyl)-1,3-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-(2-fluorophenyl)-1,3-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-(2-fluorophenyl)-1,3-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(SCC(=O)N3CCOCC3)nc(-c3ccccc3F)nc2n(C)c1=O.
What is the InChIKey of 7-(2-fluorophenyl)-1,3-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is QJAPCPZLKDZRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O4S/c1-24-17-15(19(28)25(2)20(24)29)18(31-11-14(27)26-7-9-30-10-8-26)23-16(22-17)12-5-3-4-6-13(12)21/h3-6H,7-11H2,1-2H3.
What are the key properties of 7-(2-fluorophenyl)-1,3-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
7-(2-fluorophenyl)-1,3-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 445.48 g/mol, XLogP of 0.78, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluorophenyl)-1,3-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 18561752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).