3-[4-morpholin-4-yl-7-[[4-(nitromethyl)triazol-1-yl]methyl]pyrido[3,2-d]pyrimidin-2-yl]phenol

C21H20N8O4 — CID 131994233

IUPAC3-[4-morpholin-4-yl-7-[[4-(nitromethyl)triazol-1-yl]methyl]pyrido[3,2-d]pyrimidin-2-yl]phenol
SMILESO=[N+]([O-])Cc1cn(Cc2cnc3c(N4CCOCC4)nc(-c4cccc(O)c4)nc3c2)nn1
InChIInChI=1S/C21H20N8O4/c30-17-3-1-2-15(9-17)20-23-18-8-14(11-28-12-16(25-26-28)13-29(31)32)10-22-19(18)21(24-20)27-4-6-33-7-5-27/h1-3,8-10,12,30H,4-7,11,13H2
InChIKeyCGHHBKKFCYWHFT-UHFFFAOYSA-N
MW448.44 g/mol
LogP1.65
Rot. Bonds6

About 3-[4-morpholin-4-yl-7-[[4-(nitromethyl)triazol-1-yl]methyl]pyrido[3,2-d]pyrimidin-2-yl]phenol

3-[4-morpholin-4-yl-7-[[4-(nitromethyl)triazol-1-yl]methyl]pyrido[3,2-d]pyrimidin-2-yl]phenol (PubChem CID 131994233) has the molecular formula C21H20N8O4 and a molecular weight of 448.44 g/mol. Its IUPAC name is 3-[4-morpholin-4-yl-7-[[4-(nitromethyl)triazol-1-yl]methyl]pyrido[3,2-d]pyrimidin-2-yl]phenol.

Molecular Properties

Compound Name3-[4-morpholin-4-yl-7-[[4-(nitromethyl)triazol-1-yl]methyl]pyrido[3,2-d]pyrimidin-2-yl]phenol
PubChem CID131994233
Molecular FormulaC21H20N8O4
Molecular Weight448.44 g/mol
Exact Mass448.16
IUPAC Name3-[4-morpholin-4-yl-7-[[4-(nitromethyl)triazol-1-yl]methyl]pyrido[3,2-d]pyrimidin-2-yl]phenol
SMILESO=[N+]([O-])Cc1cn(Cc2cnc3c(N4CCOCC4)nc(-c4cccc(O)c4)nc3c2)nn1
InChIInChI=1S/C21H20N8O4/c30-17-3-1-2-15(9-17)20-23-18-8-14(11-28-12-16(25-26-28)13-29(31)32)10-22-19(18)21(24-20)27-4-6-33-7-5-27/h1-3,8-10,12,30H,4-7,11,13H2
InChIKeyCGHHBKKFCYWHFT-UHFFFAOYSA-N
XLogP1.65
TPSA145.22 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.44
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-morpholin-4-yl-7-[[4-(nitromethyl)triazol-1-yl]methyl]pyrido[3,2-d]pyrimidin-2-yl]phenol?
The IUPAC name of 3-[4-morpholin-4-yl-7-[[4-(nitromethyl)triazol-1-yl]methyl]pyrido[3,2-d]pyrimidin-2-yl]phenol (CID 131994233) is 3-[4-morpholin-4-yl-7-[[4-(nitromethyl)triazol-1-yl]methyl]pyrido[3,2-d]pyrimidin-2-yl]phenol.
What is the SMILES notation for 3-[4-morpholin-4-yl-7-[[4-(nitromethyl)triazol-1-yl]methyl]pyrido[3,2-d]pyrimidin-2-yl]phenol?
The canonical SMILES for 3-[4-morpholin-4-yl-7-[[4-(nitromethyl)triazol-1-yl]methyl]pyrido[3,2-d]pyrimidin-2-yl]phenol is O=[N+]([O-])Cc1cn(Cc2cnc3c(N4CCOCC4)nc(-c4cccc(O)c4)nc3c2)nn1.
What is the InChIKey of 3-[4-morpholin-4-yl-7-[[4-(nitromethyl)triazol-1-yl]methyl]pyrido[3,2-d]pyrimidin-2-yl]phenol?
The InChIKey is CGHHBKKFCYWHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8O4/c30-17-3-1-2-15(9-17)20-23-18-8-14(11-28-12-16(25-26-28)13-29(31)32)10-22-19(18)21(24-20)27-4-6-33-7-5-27/h1-3,8-10,12,30H,4-7,11,13H2.
What are the key properties of 3-[4-morpholin-4-yl-7-[[4-(nitromethyl)triazol-1-yl]methyl]pyrido[3,2-d]pyrimidin-2-yl]phenol?
3-[4-morpholin-4-yl-7-[[4-(nitromethyl)triazol-1-yl]methyl]pyrido[3,2-d]pyrimidin-2-yl]phenol has a molecular weight of 448.44 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-morpholin-4-yl-7-[[4-(nitromethyl)triazol-1-yl]methyl]pyrido[3,2-d]pyrimidin-2-yl]phenol is sourced from PubChem (CID 131994233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).