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

C18H16ClN5O3 — CID 7631431

IUPAC[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-chloro-2-hydroxybenzoate
SMILESCc1ccc(Nc2nc(N)nc(COC(=O)c3ccc(Cl)cc3O)n2)cc1
InChIInChI=1S/C18H16ClN5O3/c1-10-2-5-12(6-3-10)21-18-23-15(22-17(20)24-18)9-27-16(26)13-7-4-11(19)8-14(13)25/h2-8,25H,9H2,1H3,(H3,20,21,22,23,24)
InChIKeyPKSJOBKHGGPYQA-UHFFFAOYSA-N
MW385.81 g/mol
LogP3.22
Rot. Bonds5

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

[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-chloro-2-hydroxybenzoate (PubChem CID 7631431) has the molecular formula C18H16ClN5O3 and a molecular weight of 385.81 g/mol. Its IUPAC name is [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-chloro-2-hydroxybenzoate.

Molecular Properties

Compound Name[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-chloro-2-hydroxybenzoate
PubChem CID7631431
Molecular FormulaC18H16ClN5O3
Molecular Weight385.81 g/mol
Exact Mass385.09
IUPAC Name[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-chloro-2-hydroxybenzoate
SMILESCc1ccc(Nc2nc(N)nc(COC(=O)c3ccc(Cl)cc3O)n2)cc1
InChIInChI=1S/C18H16ClN5O3/c1-10-2-5-12(6-3-10)21-18-23-15(22-17(20)24-18)9-27-16(26)13-7-4-11(19)8-14(13)25/h2-8,25H,9H2,1H3,(H3,20,21,22,23,24)
InChIKeyPKSJOBKHGGPYQA-UHFFFAOYSA-N
XLogP3.22
TPSA123.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.81
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-chlorobenzoate
CID 7614620
4-O-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 22109841
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2,6-dimethoxybenzoate
CID 8025677
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-(4-chlorophenoxy)propanoate
CID 25356785
[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 24562672
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-methoxyacetate
CID 7631048
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylbenzoyl)benzoate
CID 27012987
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-methylbenzoate
CID 7778559
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 5-chloro-2-nitrobenzoate
CID 7593618
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-nitrobenzoate
CID 7614619
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 1,3-benzothiazole-6-carboxylate
CID 7631106
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-oxochromene-2-carboxylate
CID 7614759

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-chloro-2-hydroxybenzoate?
The IUPAC name of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-chloro-2-hydroxybenzoate (CID 7631431) is [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-chloro-2-hydroxybenzoate.
What is the SMILES notation for [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-chloro-2-hydroxybenzoate?
The canonical SMILES for [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-chloro-2-hydroxybenzoate is Cc1ccc(Nc2nc(N)nc(COC(=O)c3ccc(Cl)cc3O)n2)cc1.
What is the InChIKey of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-chloro-2-hydroxybenzoate?
The InChIKey is PKSJOBKHGGPYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O3/c1-10-2-5-12(6-3-10)21-18-23-15(22-17(20)24-18)9-27-16(26)13-7-4-11(19)8-14(13)25/h2-8,25H,9H2,1H3,(H3,20,21,22,23,24).
What are the key properties of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-chloro-2-hydroxybenzoate?
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-chloro-2-hydroxybenzoate has a molecular weight of 385.81 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-chloro-2-hydroxybenzoate is sourced from PubChem (CID 7631431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).