[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-hydroxybenzoate

C18H17N5O3 — CID 2561085

IUPAC[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-hydroxybenzoate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)c2ccc(O)cc2)n1
InChIInChI=1S/C18H17N5O3/c1-11-4-2-3-5-14(11)20-18-22-15(21-17(19)23-18)10-26-16(25)12-6-8-13(24)9-7-12/h2-9,24H,10H2,1H3,(H3,19,20,21,22,23)
InChIKeyYFENYHMLEVRKCD-UHFFFAOYSA-N
MW351.37 g/mol
LogP2.57
Rot. Bonds5

About [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-hydroxybenzoate

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-hydroxybenzoate (PubChem CID 2561085) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-hydroxybenzoate.

Molecular Properties

Compound Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-hydroxybenzoate
PubChem CID2561085
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-hydroxybenzoate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)c2ccc(O)cc2)n1
InChIInChI=1S/C18H17N5O3/c1-11-4-2-3-5-14(11)20-18-22-15(21-17(19)23-18)10-26-16(25)12-6-8-13(24)9-7-12/h2-9,24H,10H2,1H3,(H3,19,20,21,22,23)
InChIKeyYFENYHMLEVRKCD-UHFFFAOYSA-N
XLogP2.57
TPSA123.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-hydroxybenzoate?
The IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-hydroxybenzoate (CID 2561085) is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-hydroxybenzoate.
What is the SMILES notation for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-hydroxybenzoate?
The canonical SMILES for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-hydroxybenzoate is Cc1ccccc1Nc1nc(N)nc(COC(=O)c2ccc(O)cc2)n1.
What is the InChIKey of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-hydroxybenzoate?
The InChIKey is YFENYHMLEVRKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-11-4-2-3-5-14(11)20-18-22-15(21-17(19)23-18)10-26-16(25)12-6-8-13(24)9-7-12/h2-9,24H,10H2,1H3,(H3,19,20,21,22,23).
What are the key properties of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-hydroxybenzoate?
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-hydroxybenzoate has a molecular weight of 351.37 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-hydroxybenzoate is sourced from PubChem (CID 2561085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).