methyl 4-[[[4-chloro-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]benzoate

C21H20ClN5O2 — CID 22478849

IUPACmethyl 4-[[[4-chloro-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2nc(Cl)nc(NC3Cc4ccccc4C3)n2)cc1
InChIInChI=1S/C21H20ClN5O2/c1-29-18(28)14-8-6-13(7-9-14)12-23-20-25-19(22)26-21(27-20)24-17-10-15-4-2-3-5-16(15)11-17/h2-9,17H,10-12H2,1H3,(H2,23,24,25,26,27)
InChIKeyBFIYMUOUENDNRF-UHFFFAOYSA-N
MW409.88 g/mol
LogP3.50
Rot. Bonds6

About methyl 4-[[[4-chloro-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]benzoate

methyl 4-[[[4-chloro-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]benzoate (PubChem CID 22478849) has the molecular formula C21H20ClN5O2 and a molecular weight of 409.88 g/mol. Its IUPAC name is methyl 4-[[[4-chloro-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[4-chloro-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]benzoate
PubChem CID22478849
Molecular FormulaC21H20ClN5O2
Molecular Weight409.88 g/mol
Exact Mass409.13
IUPAC Namemethyl 4-[[[4-chloro-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2nc(Cl)nc(NC3Cc4ccccc4C3)n2)cc1
InChIInChI=1S/C21H20ClN5O2/c1-29-18(28)14-8-6-13(7-9-14)12-23-20-25-19(22)26-21(27-20)24-17-10-15-4-2-3-5-16(15)11-17/h2-9,17H,10-12H2,1H3,(H2,23,24,25,26,27)
InChIKeyBFIYMUOUENDNRF-UHFFFAOYSA-N
XLogP3.50
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.88
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[[4-chloro-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]benzoate
CID 103656733
6-N-[(3-chlorophenyl)methyl]-4-N-(2,3-dihydro-1H-inden-2-yl)-2-N-methoxy-1,3,5-triazine-2,4,6-triamine
CID 134107698
4-[[[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide
CID 22478847
methyl 4-[(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)methyl]benzoate
CID 51355167
methyl 4-[[[(4aE,7E)-2,7-dichloro-6,9-dihydrocycloocta[d]pyrimidin-4-yl]amino]methyl]benzoate
CID 142260549
methyl 4-[[[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]amino]methyl]benzoate
CID 45196937
4-chloro-2-[[4-(2,3-dihydro-1H-inden-2-ylamino)-6-[(3-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenol
CID 134108210
methyl 4-[[(2-chloro-5-phenylquinazolin-4-yl)amino]methyl]benzoate
CID 86670615
methyl 4-[(cyclopropylamino)methyl]benzoate
CID 16784234
methyl 4-[4-(anilinomethyl)phenyl]benzoate
CID 134537510
ethyl 2-[[4-(benzylamino)-6-chloro-1,3,5-triazin-2-yl]amino]acetate
CID 779533
methyl 4-[[4-(benzylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]benzoate
CID 6958950

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[4-chloro-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[4-chloro-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]benzoate (CID 22478849) is methyl 4-[[[4-chloro-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[4-chloro-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[4-chloro-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]benzoate is COC(=O)c1ccc(CNc2nc(Cl)nc(NC3Cc4ccccc4C3)n2)cc1.
What is the InChIKey of methyl 4-[[[4-chloro-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]benzoate?
The InChIKey is BFIYMUOUENDNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2/c1-29-18(28)14-8-6-13(7-9-14)12-23-20-25-19(22)26-21(27-20)24-17-10-15-4-2-3-5-16(15)11-17/h2-9,17H,10-12H2,1H3,(H2,23,24,25,26,27).
What are the key properties of methyl 4-[[[4-chloro-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]benzoate?
methyl 4-[[[4-chloro-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]benzoate has a molecular weight of 409.88 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[4-chloro-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]benzoate is sourced from PubChem (CID 22478849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).