(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate

C23H25ClN6O3 — CID 46821284

IUPAC(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
SMILESCC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)OCc1nc(N)nc(Nc2ccccc2)n1
InChIInChI=1S/C23H25ClN6O3/c1-14(2)12-18(27-20(31)15-8-10-16(24)11-9-15)21(32)33-13-19-28-22(25)30-23(29-19)26-17-6-4-3-5-7-17/h3-11,14,18H,12-13H2,1-2H3,(H,27,31)(H3,25,26,28,29,30)
InChIKeyBZTLNUDUEMXVDA-UHFFFAOYSA-N
MW468.95 g/mol
LogP3.74
Rot. Bonds9

About (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate

(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate (PubChem CID 46821284) has the molecular formula C23H25ClN6O3 and a molecular weight of 468.95 g/mol. Its IUPAC name is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
PubChem CID46821284
Molecular FormulaC23H25ClN6O3
Molecular Weight468.95 g/mol
Exact Mass468.17
IUPAC Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
SMILESCC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)OCc1nc(N)nc(Nc2ccccc2)n1
InChIInChI=1S/C23H25ClN6O3/c1-14(2)12-18(27-20(31)15-8-10-16(24)11-9-15)21(32)33-13-19-28-22(25)30-23(29-19)26-17-6-4-3-5-7-17/h3-11,14,18H,12-13H2,1-2H3,(H,27,31)(H3,25,26,28,29,30)
InChIKeyBZTLNUDUEMXVDA-UHFFFAOYSA-N
XLogP3.74
TPSA132.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.95
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate with MolForge

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Related Compounds

benzyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 7351613
N-[(2R)-1-anilino-4-methyl-1-oxopentan-2-yl]-4-chlorobenzamide
CID 40701331
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 (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 40862194
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 55356020
(6-chloro-3-pyridinyl)methyl 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 43049522
(2-chloro-6-fluorophenyl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 7351617
[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
ethyl 2-benzamido-4-methylpentanoate
CID 12773376
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(2-fluorophenyl)sulfanylacetate
CID 7593898

Frequently Asked Questions

What is the IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate?
The IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate (CID 46821284) is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate.
What is the SMILES notation for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate?
The canonical SMILES for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate is CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)OCc1nc(N)nc(Nc2ccccc2)n1.
What is the InChIKey of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate?
The InChIKey is BZTLNUDUEMXVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O3/c1-14(2)12-18(27-20(31)15-8-10-16(24)11-9-15)21(32)33-13-19-28-22(25)30-23(29-19)26-17-6-4-3-5-7-17/h3-11,14,18H,12-13H2,1-2H3,(H,27,31)(H3,25,26,28,29,30).
What are the key properties of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate?
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate has a molecular weight of 468.95 g/mol, XLogP of 3.74, 9 rotatable bonds, 3 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 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate is sourced from PubChem (CID 46821284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).