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

C21H18ClN7O2 — CID 32935322

IUPAC[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 2-(1-phenylpyrazol-4-yl)acetate
SMILESNc1nc(COC(=O)Cc2cnn(-c3ccccc3)c2)nc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C21H18ClN7O2/c22-15-6-8-16(9-7-15)25-21-27-18(26-20(23)28-21)13-31-19(30)10-14-11-24-29(12-14)17-4-2-1-3-5-17/h1-9,11-12H,10,13H2,(H3,23,25,26,27,28)
InChIKeyVMTQDRNWORHOPU-UHFFFAOYSA-N
MW435.88 g/mol
LogP3.32
Rot. Bonds7

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

[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 2-(1-phenylpyrazol-4-yl)acetate (PubChem CID 32935322) has the molecular formula C21H18ClN7O2 and a molecular weight of 435.88 g/mol. Its IUPAC name is [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 2-(1-phenylpyrazol-4-yl)acetate.

Molecular Properties

Compound Name[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 2-(1-phenylpyrazol-4-yl)acetate
PubChem CID32935322
Molecular FormulaC21H18ClN7O2
Molecular Weight435.88 g/mol
Exact Mass435.12
IUPAC Name[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 2-(1-phenylpyrazol-4-yl)acetate
SMILESNc1nc(COC(=O)Cc2cnn(-c3ccccc3)c2)nc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C21H18ClN7O2/c22-15-6-8-16(9-7-15)25-21-27-18(26-20(23)28-21)13-31-19(30)10-14-11-24-29(12-14)17-4-2-1-3-5-17/h1-9,11-12H,10,13H2,(H3,23,25,26,27,28)
InChIKeyVMTQDRNWORHOPU-UHFFFAOYSA-N
XLogP3.32
TPSA120.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.88
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(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-(4-chlorophenoxy)acetate
CID 7593564
(6-chloro-3-pyridinyl)methyl 2-(1-phenylpyrazol-4-yl)acetate
CID 46542882
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(2-fluorophenyl)sulfanylacetate
CID 7593898
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-[(2-phenylacetyl)amino]acetate
CID 27263523
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(1H-indol-3-yl)acetate
CID 7593328
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate
CID 7593439
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 5-methyl-1-phenylpyrazole-4-carboxylate
CID 46661881
(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-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2E,4E)-hexa-2,4-dienoate
CID 24562668
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4,5-dichloro-1-methylpyrrole-2-carboxylate
CID 25349202

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 2-(1-phenylpyrazol-4-yl)acetate?
The IUPAC name of [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 2-(1-phenylpyrazol-4-yl)acetate (CID 32935322) is [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 2-(1-phenylpyrazol-4-yl)acetate.
What is the SMILES notation for [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 2-(1-phenylpyrazol-4-yl)acetate?
The canonical SMILES for [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 2-(1-phenylpyrazol-4-yl)acetate is Nc1nc(COC(=O)Cc2cnn(-c3ccccc3)c2)nc(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 2-(1-phenylpyrazol-4-yl)acetate?
The InChIKey is VMTQDRNWORHOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN7O2/c22-15-6-8-16(9-7-15)25-21-27-18(26-20(23)28-21)13-31-19(30)10-14-11-24-29(12-14)17-4-2-1-3-5-17/h1-9,11-12H,10,13H2,(H3,23,25,26,27,28).
What are the key properties of [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 2-(1-phenylpyrazol-4-yl)acetate?
[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 2-(1-phenylpyrazol-4-yl)acetate has a molecular weight of 435.88 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 2-(1-phenylpyrazol-4-yl)acetate is sourced from PubChem (CID 32935322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).