methyl 4-[[4,6-di(pyrrolidin-3-yl)-1,3,5-triazin-2-yl]amino]benzoate

C19H24N6O2 — CID 171851129

IUPACmethyl 4-[[4,6-di(pyrrolidin-3-yl)-1,3,5-triazin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(C3CCNC3)nc(C3CCNC3)n2)cc1
InChIInChI=1S/C19H24N6O2/c1-27-18(26)12-2-4-15(5-3-12)22-19-24-16(13-6-8-20-10-13)23-17(25-19)14-7-9-21-11-14/h2-5,13-14,20-21H,6-11H2,1H3,(H,22,23,24,25)
InChIKeyYUYFYASPEKGOOV-UHFFFAOYSA-N
MW368.44 g/mol
LogP1.56
Rot. Bonds5

About methyl 4-[[4,6-di(pyrrolidin-3-yl)-1,3,5-triazin-2-yl]amino]benzoate

methyl 4-[[4,6-di(pyrrolidin-3-yl)-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 171851129) has the molecular formula C19H24N6O2 and a molecular weight of 368.44 g/mol. Its IUPAC name is methyl 4-[[4,6-di(pyrrolidin-3-yl)-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4,6-di(pyrrolidin-3-yl)-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID171851129
Molecular FormulaC19H24N6O2
Molecular Weight368.44 g/mol
Exact Mass368.20
IUPAC Namemethyl 4-[[4,6-di(pyrrolidin-3-yl)-1,3,5-triazin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(C3CCNC3)nc(C3CCNC3)n2)cc1
InChIInChI=1S/C19H24N6O2/c1-27-18(26)12-2-4-15(5-3-12)22-19-24-16(13-6-8-20-10-13)23-17(25-19)14-7-9-21-11-14/h2-5,13-14,20-21H,6-11H2,1H3,(H,22,23,24,25)
InChIKeyYUYFYASPEKGOOV-UHFFFAOYSA-N
XLogP1.56
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[4,6-di(pyrrolidin-3-yl)-1,3,5-triazin-2-yl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[4,6-di(pyrrolidin-3-yl)-1,3,5-triazin-2-yl]amino]benzoate
CID 171851265
ethyl 4-[[4-[4-[4,6-bis(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]cyclohexyl]-6-(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate
CID 57313597
methyl 4-[5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride
CID 120841376
methyl 2-pyrrolidin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylate
CID 117133580
methyl 4-[(3R)-pyrrolidine-3-carbonyl]benzoate
CID 99934590
methyl 4-[[4-(cyclopentylamino)pyrimidin-2-yl]amino]benzoate
CID 112884257
methyl 4-[[8-(4-hydroxycyclohexyl)-5-piperidin-4-yloxypyrido[4,3-d]pyrimidin-2-yl]amino]benzoate
CID 137420168
methyl 4-(piperidine-4-carbonylamino)benzoate
CID 61258374
ethyl 4-pyrrolidin-3-ylbenzoate
CID 116988515
methyl 4-[[3-(cyclopropylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112939431
methyl 4-methoxy-3-piperidin-4-ylbenzoate
CID 139793069
methyl 4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112867586

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4,6-di(pyrrolidin-3-yl)-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[4,6-di(pyrrolidin-3-yl)-1,3,5-triazin-2-yl]amino]benzoate (CID 171851129) is methyl 4-[[4,6-di(pyrrolidin-3-yl)-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4,6-di(pyrrolidin-3-yl)-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[4,6-di(pyrrolidin-3-yl)-1,3,5-triazin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc(C3CCNC3)nc(C3CCNC3)n2)cc1.
What is the InChIKey of methyl 4-[[4,6-di(pyrrolidin-3-yl)-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is YUYFYASPEKGOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O2/c1-27-18(26)12-2-4-15(5-3-12)22-19-24-16(13-6-8-20-10-13)23-17(25-19)14-7-9-21-11-14/h2-5,13-14,20-21H,6-11H2,1H3,(H,22,23,24,25).
What are the key properties of methyl 4-[[4,6-di(pyrrolidin-3-yl)-1,3,5-triazin-2-yl]amino]benzoate?
methyl 4-[[4,6-di(pyrrolidin-3-yl)-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 368.44 g/mol, XLogP of 1.56, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4,6-di(pyrrolidin-3-yl)-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 171851129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).