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

C19H18ClN5O2 — CID 4791867

IUPAC[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(4-chlorophenyl)acetate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C19H18ClN5O2/c1-12-4-2-3-5-15(12)22-19-24-16(23-18(21)25-19)11-27-17(26)10-13-6-8-14(20)9-7-13/h2-9H,10-11H2,1H3,(H3,21,22,23,24,25)
InChIKeyKIGRBFDAMBAUNL-UHFFFAOYSA-N
MW383.84 g/mol
LogP3.45
Rot. Bonds6

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

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(4-chlorophenyl)acetate (PubChem CID 4791867) has the molecular formula C19H18ClN5O2 and a molecular weight of 383.84 g/mol. Its IUPAC name is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(4-chlorophenyl)acetate.

Molecular Properties

Compound Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(4-chlorophenyl)acetate
PubChem CID4791867
Molecular FormulaC19H18ClN5O2
Molecular Weight383.84 g/mol
Exact Mass383.11
IUPAC Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(4-chlorophenyl)acetate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C19H18ClN5O2/c1-12-4-2-3-5-15(12)22-19-24-16(23-18(21)25-19)11-27-17(26)10-13-6-8-14(20)9-7-13/h2-9H,10-11H2,1H3,(H3,21,22,23,24,25)
InChIKeyKIGRBFDAMBAUNL-UHFFFAOYSA-N
XLogP3.45
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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 2-(4-chlorophenyl)acetate?
The IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(4-chlorophenyl)acetate (CID 4791867) is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(4-chlorophenyl)acetate.
What is the SMILES notation for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(4-chlorophenyl)acetate?
The canonical SMILES for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(4-chlorophenyl)acetate is Cc1ccccc1Nc1nc(N)nc(COC(=O)Cc2ccc(Cl)cc2)n1.
What is the InChIKey of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(4-chlorophenyl)acetate?
The InChIKey is KIGRBFDAMBAUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O2/c1-12-4-2-3-5-15(12)22-19-24-16(23-18(21)25-19)11-27-17(26)10-13-6-8-14(20)9-7-13/h2-9H,10-11H2,1H3,(H3,21,22,23,24,25).
What are the key properties of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(4-chlorophenyl)acetate?
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(4-chlorophenyl)acetate has a molecular weight of 383.84 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(4-chlorophenyl)acetate is sourced from PubChem (CID 4791867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).