1-(diaminomethylidene)-3-[[3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyrimidin-5-yl]phenyl]methyl]urea

C18H20N10O — CID 118132417

About 1-(diaminomethylidene)-3-[[3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyrimidin-5-yl]phenyl]methyl]urea

1-(diaminomethylidene)-3-[[3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyrimidin-5-yl]phenyl]methyl]urea (PubChem CID 118132417) has the molecular formula C18H20N10O and a molecular weight of 392.43 g/mol. Its IUPAC name is 1-(diaminomethylidene)-3-[[3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyrimidin-5-yl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-(diaminomethylidene)-3-[[3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyrimidin-5-yl]phenyl]methyl]urea
• PubChem CID: 118132417
• Molecular Formula: C18H20N10O
• Molecular Weight: 392.43 g/mol
• Exact Mass: 392.18
• IUPAC Name: 1-(diaminomethylidene)-3-[[3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyrimidin-5-yl]phenyl]methyl]urea
• SMILES: NC(N)=NC(=O)NCc1cccc(-c2cnc(N3CCn4cnnc4C3)nc2)c1
• InChI: InChI=1S/C18H20N10O/c19-16(20)25-18(29)23-7-12-2-1-3-13(6-12)14-8-21-17(22-9-14)27-4-5-28-11-24-26-15(28)10-27/h1-3,6,8-9,11H,4-5,7,10H2,(H5,19,20,23,25,29)
• InChIKey: XGHAVAQFOHSXJE-UHFFFAOYSA-N
• XLogP: 0.24
• TPSA: 153.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.43
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-3-[[3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyrimidin-5-yl]phenyl]methyl]urea?

The IUPAC name of 1-(diaminomethylidene)-3-[[3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyrimidin-5-yl]phenyl]methyl]urea (CID 118132417) is 1-(diaminomethylidene)-3-[[3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyrimidin-5-yl]phenyl]methyl]urea.

What is the SMILES notation for 1-(diaminomethylidene)-3-[[3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyrimidin-5-yl]phenyl]methyl]urea?

The canonical SMILES for 1-(diaminomethylidene)-3-[[3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyrimidin-5-yl]phenyl]methyl]urea is NC(N)=NC(=O)NCc1cccc(-c2cnc(N3CCn4cnnc4C3)nc2)c1.

What is the InChIKey of 1-(diaminomethylidene)-3-[[3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyrimidin-5-yl]phenyl]methyl]urea?

The InChIKey is XGHAVAQFOHSXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N10O/c19-16(20)25-18(29)23-7-12-2-1-3-13(6-12)14-8-21-17(22-9-14)27-4-5-28-11-24-26-15(28)10-27/h1-3,6,8-9,11H,4-5,7,10H2,(H5,19,20,23,25,29).

What are the key properties of 1-(diaminomethylidene)-3-[[3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyrimidin-5-yl]phenyl]methyl]urea?

1-(diaminomethylidene)-3-[[3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyrimidin-5-yl]phenyl]methyl]urea has a molecular weight of 392.43 g/mol, XLogP of 0.24, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(diaminomethylidene)-3-[[3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyrimidin-5-yl]phenyl]methyl]urea is sourced from PubChem (CID 118132417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).