(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-methylbenzoate

C18H17N5O2 — CID 7778559

IUPAC(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCc1nc(N)nc(Nc2ccccc2)n1
InChIInChI=1S/C18H17N5O2/c1-12-7-5-6-10-14(12)16(24)25-11-15-21-17(19)23-18(22-15)20-13-8-3-2-4-9-13/h2-10H,11H2,1H3,(H3,19,20,21,22,23)
InChIKeyTYIGDDVXHIBBPX-UHFFFAOYSA-N
MW335.37 g/mol
LogP2.86
Rot. Bonds5

About (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-methylbenzoate

(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-methylbenzoate (PubChem CID 7778559) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-methylbenzoate.

Molecular Properties

Compound Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-methylbenzoate
PubChem CID7778559
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCc1nc(N)nc(Nc2ccccc2)n1
InChIInChI=1S/C18H17N5O2/c1-12-7-5-6-10-14(12)16(24)25-11-15-21-17(19)23-18(22-15)20-13-8-3-2-4-9-13/h2-10H,11H2,1H3,(H3,19,20,21,22,23)
InChIKeyTYIGDDVXHIBBPX-UHFFFAOYSA-N
XLogP2.86
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-iodobenzoate
CID 46821928
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl naphthalene-1-carboxylate
CID 7593681
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-chlorobenzoate
CID 7614620
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-iodobenzoate
CID 28559006
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4,5-dichloro-1-methylpyrrole-2-carboxylate
CID 25349202
[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 3-bromobenzoate
CID 7778523
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(methanesulfonamido)benzoate
CID 27911000
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7602927
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 5-chloro-2-nitrobenzoate
CID 7593618
4-O-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7593781
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8965631

Frequently Asked Questions

What is the IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-methylbenzoate?
The IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-methylbenzoate (CID 7778559) is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-methylbenzoate.
What is the SMILES notation for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-methylbenzoate?
The canonical SMILES for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-methylbenzoate is Cc1ccccc1C(=O)OCc1nc(N)nc(Nc2ccccc2)n1.
What is the InChIKey of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-methylbenzoate?
The InChIKey is TYIGDDVXHIBBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-12-7-5-6-10-14(12)16(24)25-11-15-21-17(19)23-18(22-15)20-13-8-3-2-4-9-13/h2-10H,11H2,1H3,(H3,19,20,21,22,23).
What are the key properties of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-methylbenzoate?
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-methylbenzoate has a molecular weight of 335.37 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-methylbenzoate is sourced from PubChem (CID 7778559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).