(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4,5-dichloro-1-methylpyrrole-2-carboxylate

C16H14Cl2N6O2 — CID 25349202

IUPAC(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4,5-dichloro-1-methylpyrrole-2-carboxylate
SMILESCn1c(C(=O)OCc2nc(N)nc(Nc3ccccc3)n2)cc(Cl)c1Cl
InChIInChI=1S/C16H14Cl2N6O2/c1-24-11(7-10(17)13(24)18)14(25)26-8-12-21-15(19)23-16(22-12)20-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H3,19,20,21,22,23)
InChIKeyDNRLVRQZHXJSNK-UHFFFAOYSA-N
MW393.23 g/mol
LogP3.20
Rot. Bonds5

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

(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4,5-dichloro-1-methylpyrrole-2-carboxylate (PubChem CID 25349202) has the molecular formula C16H14Cl2N6O2 and a molecular weight of 393.23 g/mol. Its IUPAC name is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4,5-dichloro-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4,5-dichloro-1-methylpyrrole-2-carboxylate
PubChem CID25349202
Molecular FormulaC16H14Cl2N6O2
Molecular Weight393.23 g/mol
Exact Mass392.06
IUPAC Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4,5-dichloro-1-methylpyrrole-2-carboxylate
SMILESCn1c(C(=O)OCc2nc(N)nc(Nc3ccccc3)n2)cc(Cl)c1Cl
InChIInChI=1S/C16H14Cl2N6O2/c1-24-11(7-10(17)13(24)18)14(25)26-8-12-21-15(19)23-16(22-12)20-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H3,19,20,21,22,23)
InChIKeyDNRLVRQZHXJSNK-UHFFFAOYSA-N
XLogP3.20
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-methylbenzoate
CID 7778559
[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 2-(3,4-dichlorophenyl)acetate
CID 7593484
(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 4-iodobenzoate
CID 28559006
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl naphthalene-1-carboxylate
CID 7593681
(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 5-chloro-2-nitrobenzoate
CID 7593618
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7778835
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-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 2-(4-chlorophenoxy)-2-methylpropanoate
CID 7593439

Frequently Asked Questions

What is the IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4,5-dichloro-1-methylpyrrole-2-carboxylate?
The IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4,5-dichloro-1-methylpyrrole-2-carboxylate (CID 25349202) is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4,5-dichloro-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4,5-dichloro-1-methylpyrrole-2-carboxylate?
The canonical SMILES for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4,5-dichloro-1-methylpyrrole-2-carboxylate is Cn1c(C(=O)OCc2nc(N)nc(Nc3ccccc3)n2)cc(Cl)c1Cl.
What is the InChIKey of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4,5-dichloro-1-methylpyrrole-2-carboxylate?
The InChIKey is DNRLVRQZHXJSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N6O2/c1-24-11(7-10(17)13(24)18)14(25)26-8-12-21-15(19)23-16(22-12)20-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H3,19,20,21,22,23).
What are the key properties of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4,5-dichloro-1-methylpyrrole-2-carboxylate?
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4,5-dichloro-1-methylpyrrole-2-carboxylate has a molecular weight of 393.23 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4,5-dichloro-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 25349202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).