4-[[4-amino-6-(4-cyanoanilino)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzonitrile

C18H13N7O2 — CID 505506

IUPAC4-[[4-amino-6-(4-cyanoanilino)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1Oc1nc(N)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C18H13N7O2/c1-26-15-8-12(10-20)4-7-14(15)27-18-24-16(21)23-17(25-18)22-13-5-2-11(9-19)3-6-13/h2-8H,1H3,(H3,21,22,23,24,25)
InChIKeyIYYRVZFCDAYIJE-UHFFFAOYSA-N
MW359.35 g/mol
LogP2.74
Rot. Bonds5

About 4-[[4-amino-6-(4-cyanoanilino)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzonitrile

4-[[4-amino-6-(4-cyanoanilino)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzonitrile (PubChem CID 505506) has the molecular formula C18H13N7O2 and a molecular weight of 359.35 g/mol. Its IUPAC name is 4-[[4-amino-6-(4-cyanoanilino)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[[4-amino-6-(4-cyanoanilino)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzonitrile
PubChem CID505506
Molecular FormulaC18H13N7O2
Molecular Weight359.35 g/mol
Exact Mass359.11
IUPAC Name4-[[4-amino-6-(4-cyanoanilino)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1Oc1nc(N)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C18H13N7O2/c1-26-15-8-12(10-20)4-7-14(15)27-18-24-16(21)23-17(25-18)22-13-5-2-11(9-19)3-6-13/h2-8H,1H3,(H3,21,22,23,24,25)
InChIKeyIYYRVZFCDAYIJE-UHFFFAOYSA-N
XLogP2.74
TPSA142.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[4-amino-6-(4-cyanoanilino)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzonitrile with MolForge

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Related Compounds

4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzonitrile
CID 80760660
5-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-fluorobenzonitrile
CID 80826966
4-(2-amino-4,5-dimethoxyanilino)benzonitrile
CID 83001038
4-[[4-amino-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 505532
4-[[4-(2-methoxy-5-methylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112930987
4-(4-aminoanilino)-3-methoxybenzonitrile
CID 104847876
4-[[4-amino-6-(2,4,6-trichloroanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 505492
4-(2-aminothieno[2,3-d]pyrimidin-4-yl)oxy-3-methoxybenzonitrile
CID 103331744
4-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)oxy]benzonitrile
CID 80869270
2-N-(4-fluorophenyl)-6-methoxy-1,3,5-triazine-2,4-diamine
CID 80760934
4-[4-[[4-[4-(4-cyanophenyl)anilino]-6-phenoxy-1,3,5-triazin-2-yl]amino]phenyl]benzonitrile
CID 146533029
6-methoxy-2-N-(4-propan-2-ylphenyl)-1,3,5-triazine-2,4-diamine
CID 80768034

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-6-(4-cyanoanilino)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzonitrile?
The IUPAC name of 4-[[4-amino-6-(4-cyanoanilino)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzonitrile (CID 505506) is 4-[[4-amino-6-(4-cyanoanilino)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[[4-amino-6-(4-cyanoanilino)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzonitrile?
The canonical SMILES for 4-[[4-amino-6-(4-cyanoanilino)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzonitrile is COc1cc(C#N)ccc1Oc1nc(N)nc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-amino-6-(4-cyanoanilino)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzonitrile?
The InChIKey is IYYRVZFCDAYIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N7O2/c1-26-15-8-12(10-20)4-7-14(15)27-18-24-16(21)23-17(25-18)22-13-5-2-11(9-19)3-6-13/h2-8H,1H3,(H3,21,22,23,24,25).
What are the key properties of 4-[[4-amino-6-(4-cyanoanilino)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzonitrile?
4-[[4-amino-6-(4-cyanoanilino)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzonitrile has a molecular weight of 359.35 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-6-(4-cyanoanilino)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzonitrile is sourced from PubChem (CID 505506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).