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

C17H13ClN6O4 — CID 7593618

IUPAC(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 5-chloro-2-nitrobenzoate
SMILESNc1nc(COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])nc(Nc2ccccc2)n1
InChIInChI=1S/C17H13ClN6O4/c18-10-6-7-13(24(26)27)12(8-10)15(25)28-9-14-21-16(19)23-17(22-14)20-11-4-2-1-3-5-11/h1-8H,9H2,(H3,19,20,21,22,23)
InChIKeyYGMUOTVAKSISJI-UHFFFAOYSA-N
MW400.78 g/mol
LogP3.12
Rot. Bonds6

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

(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 5-chloro-2-nitrobenzoate (PubChem CID 7593618) has the molecular formula C17H13ClN6O4 and a molecular weight of 400.78 g/mol. Its IUPAC name is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 5-chloro-2-nitrobenzoate
PubChem CID7593618
Molecular FormulaC17H13ClN6O4
Molecular Weight400.78 g/mol
Exact Mass400.07
IUPAC Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 5-chloro-2-nitrobenzoate
SMILESNc1nc(COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])nc(Nc2ccccc2)n1
InChIInChI=1S/C17H13ClN6O4/c18-10-6-7-13(24(26)27)12(8-10)15(25)28-9-14-21-16(19)23-17(22-14)20-11-4-2-1-3-5-11/h1-8H,9H2,(H3,19,20,21,22,23)
InChIKeyYGMUOTVAKSISJI-UHFFFAOYSA-N
XLogP3.12
TPSA146.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.78
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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 naphthalene-1-carboxylate
CID 7593681
methyl 4-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methoxy]-3-nitrobenzoate
CID 26971082
[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 4,5-dichloro-1-methylpyrrole-2-carboxylate
CID 25349202
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-chloro-2-hydroxybenzoate
CID 7631431
(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 2-(4-chlorophenoxy)acetate
CID 7593564
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-bromobenzoate
CID 7778523
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(3,4-dichlorophenyl)acetate
CID 7593484
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-nitrobenzoate
CID 7614619
4-O-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 22109841

Frequently Asked Questions

What is the IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 5-chloro-2-nitrobenzoate?
The IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 5-chloro-2-nitrobenzoate (CID 7593618) is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 5-chloro-2-nitrobenzoate.
What is the SMILES notation for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 5-chloro-2-nitrobenzoate?
The canonical SMILES for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 5-chloro-2-nitrobenzoate is Nc1nc(COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])nc(Nc2ccccc2)n1.
What is the InChIKey of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 5-chloro-2-nitrobenzoate?
The InChIKey is YGMUOTVAKSISJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN6O4/c18-10-6-7-13(24(26)27)12(8-10)15(25)28-9-14-21-16(19)23-17(22-14)20-11-4-2-1-3-5-11/h1-8H,9H2,(H3,19,20,21,22,23).
What are the key properties of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 5-chloro-2-nitrobenzoate?
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 5-chloro-2-nitrobenzoate has a molecular weight of 400.78 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 7593618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).