4,6-dimorpholin-4-yl-N-(4-nitrophenyl)-1,3,5-triazin-2-amine

C34H42N14O8 — CID 129216917

IUPAC4,6-dimorpholin-4-yl-N-(4-nitrophenyl)-1,3,5-triazin-2-amine
SMILESO=[N+]([O-])c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1.O=[N+]([O-])c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/2C17H21N7O4/c2*25-24(26)14-3-1-13(2-4-14)18-15-19-16(22-5-9-27-10-6-22)21-17(20-15)23-7-11-28-12-8-23/h2*1-4H,5-12H2,(H,18,19,20,21)
InChIKeyKLHPPXBJZZXQMD-UHFFFAOYSA-N
MW774.80 g/mol
LogP2.39
Rot. Bonds10

About 4,6-dimorpholin-4-yl-N-(4-nitrophenyl)-1,3,5-triazin-2-amine

4,6-dimorpholin-4-yl-N-(4-nitrophenyl)-1,3,5-triazin-2-amine (PubChem CID 129216917) has the molecular formula C34H42N14O8 and a molecular weight of 774.80 g/mol. Its IUPAC name is 4,6-dimorpholin-4-yl-N-(4-nitrophenyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4,6-dimorpholin-4-yl-N-(4-nitrophenyl)-1,3,5-triazin-2-amine
PubChem CID129216917
Molecular FormulaC34H42N14O8
Molecular Weight774.80 g/mol
Exact Mass774.33
IUPAC Name4,6-dimorpholin-4-yl-N-(4-nitrophenyl)-1,3,5-triazin-2-amine
SMILESO=[N+]([O-])c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1.O=[N+]([O-])c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/2C17H21N7O4/c2*25-24(26)14-3-1-13(2-4-14)18-15-19-16(22-5-9-27-10-6-22)21-17(20-15)23-7-11-28-12-8-23/h2*1-4H,5-12H2,(H,18,19,20,21)
InChIKeyKLHPPXBJZZXQMD-UHFFFAOYSA-N
XLogP2.39
TPSA237.56 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.80
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

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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Related Compounds

2-N-[(E)-(3-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
CID 56696120
4-morpholin-4-yl-N-(4-nitrophenyl)-6-(3-phenylprop-1-enyldiazenyl)-1,3,5-triazin-2-amine
CID 170921654
2-[[[4-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 3562048
6-bromo-2-morpholin-4-yl-N-(4-nitrophenyl)quinazolin-4-amine
CID 12620527
2-methoxy-4-[(E)-[[4-morpholin-4-yl-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 135685495
2-[(E)-[[4-(4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 135416283
2-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-6-morpholin-4-yl-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
CID 171979304
4,6-dimorpholin-4-yl-N-(4-propan-2-ylphenyl)-1,3,5-triazin-2-amine;hydrochloride
CID 18580222
4-N-(4-nitrophenyl)-2-N-[(E)-(4-nitrophenyl)methylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 6321666
6-morpholin-4-yl-2-N,4-N-bis(4-phenylphenyl)-1,3,5-triazine-2,4-diamine
CID 10074710
2-[(E)-[[4-morpholin-4-yl-6-(3-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 135637378
4-(azepan-1-yl)-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 39847912

Frequently Asked Questions

What is the IUPAC name of 4,6-dimorpholin-4-yl-N-(4-nitrophenyl)-1,3,5-triazin-2-amine?
The IUPAC name of 4,6-dimorpholin-4-yl-N-(4-nitrophenyl)-1,3,5-triazin-2-amine (CID 129216917) is 4,6-dimorpholin-4-yl-N-(4-nitrophenyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4,6-dimorpholin-4-yl-N-(4-nitrophenyl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4,6-dimorpholin-4-yl-N-(4-nitrophenyl)-1,3,5-triazin-2-amine is O=[N+]([O-])c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1.O=[N+]([O-])c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of 4,6-dimorpholin-4-yl-N-(4-nitrophenyl)-1,3,5-triazin-2-amine?
The InChIKey is KLHPPXBJZZXQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H21N7O4/c2*25-24(26)14-3-1-13(2-4-14)18-15-19-16(22-5-9-27-10-6-22)21-17(20-15)23-7-11-28-12-8-23/h2*1-4H,5-12H2,(H,18,19,20,21).
What are the key properties of 4,6-dimorpholin-4-yl-N-(4-nitrophenyl)-1,3,5-triazin-2-amine?
4,6-dimorpholin-4-yl-N-(4-nitrophenyl)-1,3,5-triazin-2-amine has a molecular weight of 774.80 g/mol, XLogP of 2.39, 10 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimorpholin-4-yl-N-(4-nitrophenyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 129216917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).