(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(oxolan-2-ylmethoxy)benzoate

C22H23N5O4 — CID 46821610

IUPAC(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(oxolan-2-ylmethoxy)benzoate
SMILESNc1nc(COC(=O)c2ccc(OCC3CCCO3)cc2)nc(Nc2ccccc2)n1
InChIInChI=1S/C22H23N5O4/c23-21-25-19(26-22(27-21)24-16-5-2-1-3-6-16)14-31-20(28)15-8-10-17(11-9-15)30-13-18-7-4-12-29-18/h1-3,5-6,8-11,18H,4,7,12-14H2,(H3,23,24,25,26,27)
InChIKeyMWVBPNVSTGHVKG-UHFFFAOYSA-N
MW421.46 g/mol
LogP3.11
Rot. Bonds8

About (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(oxolan-2-ylmethoxy)benzoate

(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(oxolan-2-ylmethoxy)benzoate (PubChem CID 46821610) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(oxolan-2-ylmethoxy)benzoate.

Molecular Properties

Compound Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(oxolan-2-ylmethoxy)benzoate
PubChem CID46821610
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(oxolan-2-ylmethoxy)benzoate
SMILESNc1nc(COC(=O)c2ccc(OCC3CCCO3)cc2)nc(Nc2ccccc2)n1
InChIInChI=1S/C22H23N5O4/c23-21-25-19(26-22(27-21)24-16-5-2-1-3-6-16)14-31-20(28)15-8-10-17(11-9-15)30-13-18-7-4-12-29-18/h1-3,5-6,8-11,18H,4,7,12-14H2,(H3,23,24,25,26,27)
InChIKeyMWVBPNVSTGHVKG-UHFFFAOYSA-N
XLogP3.11
TPSA121.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(3-phenyl-1,2-oxazol-5-yl)methyl 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 37142164
N'-benzoyl-4-[[(2R)-oxolan-2-yl]methoxy]benzohydrazide
CID 2093036
[2-oxo-3-[4-[[(2R)-oxolan-2-yl]methoxy]benzoyl]oxypropyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 29182803
4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 2541314
(2-ethoxyphenyl)methyl 4-(oxolan-2-ylmethoxy)benzoate
CID 55323446
N'-[4-(oxolan-2-ylmethoxy)benzoyl]-4-phenylbenzohydrazide
CID 17222468
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(oxolan-2-ylmethoxy)benzoate
CID 42915833
N-[4-(oxolan-2-ylmethoxy)phenyl]-2-phenoxyacetamide
CID 4957890
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(oxolan-2-ylmethoxy)benzoate
CID 18091511
[2-oxo-2-(2-phenoxyanilino)ethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 46793927
[2-(4-chloroanilino)-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 2559634
[2-(cyclopentylamino)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 4540325

Frequently Asked Questions

What is the IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(oxolan-2-ylmethoxy)benzoate?
The IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(oxolan-2-ylmethoxy)benzoate (CID 46821610) is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(oxolan-2-ylmethoxy)benzoate.
What is the SMILES notation for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(oxolan-2-ylmethoxy)benzoate?
The canonical SMILES for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(oxolan-2-ylmethoxy)benzoate is Nc1nc(COC(=O)c2ccc(OCC3CCCO3)cc2)nc(Nc2ccccc2)n1.
What is the InChIKey of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(oxolan-2-ylmethoxy)benzoate?
The InChIKey is MWVBPNVSTGHVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c23-21-25-19(26-22(27-21)24-16-5-2-1-3-6-16)14-31-20(28)15-8-10-17(11-9-15)30-13-18-7-4-12-29-18/h1-3,5-6,8-11,18H,4,7,12-14H2,(H3,23,24,25,26,27).
What are the key properties of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(oxolan-2-ylmethoxy)benzoate?
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(oxolan-2-ylmethoxy)benzoate has a molecular weight of 421.46 g/mol, XLogP of 3.11, 8 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 4-(oxolan-2-ylmethoxy)benzoate is sourced from PubChem (CID 46821610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).