3-[(2-methyl-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)sulfonyl]benzonitrile

C19H21N5O3S — CID 5260719

About 3-[(2-methyl-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)sulfonyl]benzonitrile

3-[(2-methyl-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)sulfonyl]benzonitrile (PubChem CID 5260719) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is 3-[(2-methyl-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)sulfonyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[(2-methyl-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)sulfonyl]benzonitrile
• PubChem CID: 5260719
• Molecular Formula: C19H21N5O3S
• Molecular Weight: 399.48 g/mol
• Exact Mass: 399.14
• IUPAC Name: 3-[(2-methyl-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)sulfonyl]benzonitrile
• SMILES: Cc1nc2c(c(N3CCOCC3)n1)CN(S(=O)(=O)c1cccc(C#N)c1)CC2
• InChI: InChI=1S/C19H21N5O3S/c1-14-21-18-5-6-24(28(25,26)16-4-2-3-15(11-16)12-20)13-17(18)19(22-14)23-7-9-27-10-8-23/h2-4,11H,5-10,13H2,1H3
• InChIKey: VMJPLHMDYGQSCE-UHFFFAOYSA-N
• XLogP: 1.24
• TPSA: 99.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.48
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)sulfonyl]benzonitrile?

The IUPAC name of 3-[(2-methyl-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)sulfonyl]benzonitrile (CID 5260719) is 3-[(2-methyl-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)sulfonyl]benzonitrile.

What is the SMILES notation for 3-[(2-methyl-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)sulfonyl]benzonitrile?

The canonical SMILES for 3-[(2-methyl-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)sulfonyl]benzonitrile is Cc1nc2c(c(N3CCOCC3)n1)CN(S(=O)(=O)c1cccc(C#N)c1)CC2.

What is the InChIKey of 3-[(2-methyl-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)sulfonyl]benzonitrile?

The InChIKey is VMJPLHMDYGQSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-14-21-18-5-6-24(28(25,26)16-4-2-3-15(11-16)12-20)13-17(18)19(22-14)23-7-9-27-10-8-23/h2-4,11H,5-10,13H2,1H3.

What are the key properties of 3-[(2-methyl-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)sulfonyl]benzonitrile?

3-[(2-methyl-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)sulfonyl]benzonitrile has a molecular weight of 399.48 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-methyl-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)sulfonyl]benzonitrile is sourced from PubChem (CID 5260719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).