(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

C17H17N7O2S — CID 7593922

IUPAC(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCc2nc(N)nc(Nc3ccccc3)n2)cs1
InChIInChI=1S/C17H17N7O2S/c1-2-8-19-17-21-12(10-27-17)14(25)26-9-13-22-15(18)24-16(23-13)20-11-6-4-3-5-7-11/h2-7,10H,1,8-9H2,(H,19,21)(H3,18,20,22,23,24)
InChIKeyZWYPXKXPWRLDJE-UHFFFAOYSA-N
MW383.44 g/mol
LogP2.61
Rot. Bonds8

About (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (PubChem CID 7593922) has the molecular formula C17H17N7O2S and a molecular weight of 383.44 g/mol. Its IUPAC name is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
PubChem CID7593922
Molecular FormulaC17H17N7O2S
Molecular Weight383.44 g/mol
Exact Mass383.12
IUPAC Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCc2nc(N)nc(Nc3ccccc3)n2)cs1
InChIInChI=1S/C17H17N7O2S/c1-2-8-19-17-21-12(10-27-17)14(25)26-9-13-22-15(18)24-16(23-13)20-11-6-4-3-5-7-11/h2-7,10H,1,8-9H2,(H,19,21)(H3,18,20,22,23,24)
InChIKeyZWYPXKXPWRLDJE-UHFFFAOYSA-N
XLogP2.61
TPSA127.94 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 27270226
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 16519501
(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 4-iodobenzoate
CID 28559006
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-iodobenzoate
CID 46821928
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-phenyl-1,3-thiazole-4-carboxylate
CID 27790200
2-oxopropyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 41377677
(3-methoxycarbonylfuran-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 31114589
(4-pyrazol-1-ylphenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 16571626
(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 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7602927
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 7469131

Frequently Asked Questions

What is the IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (CID 7593922) is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is C=CCNc1nc(C(=O)OCc2nc(N)nc(Nc3ccccc3)n2)cs1.
What is the InChIKey of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is ZWYPXKXPWRLDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O2S/c1-2-8-19-17-21-12(10-27-17)14(25)26-9-13-22-15(18)24-16(23-13)20-11-6-4-3-5-7-11/h2-7,10H,1,8-9H2,(H,19,21)(H3,18,20,22,23,24).
What are the key properties of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 383.44 g/mol, XLogP of 2.61, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 7593922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).