2-N-(benzo[a]anthracen-1-yloxymethyl)-1,3,5-triazine-2,4,6-triamine

C22H18N6O — CID 175169773

IUPAC2-N-(benzo[a]anthracen-1-yloxymethyl)-1,3,5-triazine-2,4,6-triamine
SMILESNc1nc(N)nc(NCOc2cccc3ccc4cc5ccccc5cc4c23)n1
InChIInChI=1S/C22H18N6O/c23-20-26-21(24)28-22(27-20)25-12-29-18-7-3-6-13-8-9-16-10-14-4-1-2-5-15(14)11-17(16)19(13)18/h1-11H,12H2,(H5,23,24,25,26,27,28)
InChIKeyMKBUDNFGQDJSDI-UHFFFAOYSA-N
MW382.43 g/mol
LogP3.94
Rot. Bonds4

About 2-N-(benzo[a]anthracen-1-yloxymethyl)-1,3,5-triazine-2,4,6-triamine

2-N-(benzo[a]anthracen-1-yloxymethyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 175169773) has the molecular formula C22H18N6O and a molecular weight of 382.43 g/mol. Its IUPAC name is 2-N-(benzo[a]anthracen-1-yloxymethyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-(benzo[a]anthracen-1-yloxymethyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID175169773
Molecular FormulaC22H18N6O
Molecular Weight382.43 g/mol
Exact Mass382.15
IUPAC Name2-N-(benzo[a]anthracen-1-yloxymethyl)-1,3,5-triazine-2,4,6-triamine
SMILESNc1nc(N)nc(NCOc2cccc3ccc4cc5ccccc5cc4c23)n1
InChIInChI=1S/C22H18N6O/c23-20-26-21(24)28-22(27-20)25-12-29-18-7-3-6-13-8-9-16-10-14-4-1-2-5-15(14)11-17(16)19(13)18/h1-11H,12H2,(H5,23,24,25,26,27,28)
InChIKeyMKBUDNFGQDJSDI-UHFFFAOYSA-N
XLogP3.94
TPSA111.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-propoxybenzo[a]anthracene
CID 172691027
1-anthracen-1-ylperoxyanthracene
CID 87977353
benzo[a]anthracen-1-yloxy(phenoxy)borinic acid
CID 23019718
nonacyclo[23.5.2.02,15.04,13.06,11.016,29.019,28.022,27.026,30]dotriaconta-1(30),2,4,6,8,10,12,14,16(29),17,19(28),20,22(27),23,25,31-hexadecaene
CID 86253015
pentaphene;perylene
CID 159419403
azane;benzo[a]anthracen-1-ol
CID 87178862
benzo[a]anthracen-1-ol;methane
CID 88728153
pentacyclo[8.8.0.02,7.03,16.013,18]octadeca-1(10),2(7),3,5,8,11,13(18),14,16-nonaene
CID 163289904
undecacyclo[30.6.2.02,11.04,9.012,37.015,36.018,35.019,28.021,26.029,34.033,38]tetraconta-1(38),2,4,6,8,10,12(37),13,15(36),16,18(35),19,21,23,25,27,29(34),30,32,39-icosaene
CID 21083012
4-N-benzo[a]anthracen-1-ylbenzene-1,4-diamine
CID 87352642
heptacyclo[16.12.0.02,11.03,8.012,17.021,30.023,28]triaconta-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25,27,29-pentadecaene
CID 164666450
1-prop-2-enoxyanthracene
CID 141089148

Frequently Asked Questions

What is the IUPAC name of 2-N-(benzo[a]anthracen-1-yloxymethyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-(benzo[a]anthracen-1-yloxymethyl)-1,3,5-triazine-2,4,6-triamine (CID 175169773) is 2-N-(benzo[a]anthracen-1-yloxymethyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-(benzo[a]anthracen-1-yloxymethyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-(benzo[a]anthracen-1-yloxymethyl)-1,3,5-triazine-2,4,6-triamine is Nc1nc(N)nc(NCOc2cccc3ccc4cc5ccccc5cc4c23)n1.
What is the InChIKey of 2-N-(benzo[a]anthracen-1-yloxymethyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is MKBUDNFGQDJSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O/c23-20-26-21(24)28-22(27-20)25-12-29-18-7-3-6-13-8-9-16-10-14-4-1-2-5-15(14)11-17(16)19(13)18/h1-11H,12H2,(H5,23,24,25,26,27,28).
What are the key properties of 2-N-(benzo[a]anthracen-1-yloxymethyl)-1,3,5-triazine-2,4,6-triamine?
2-N-(benzo[a]anthracen-1-yloxymethyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 382.43 g/mol, XLogP of 3.94, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(benzo[a]anthracen-1-yloxymethyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 175169773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).