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

C18H25N5O2 — CID 21348582

IUPACethyl 2-[3-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]pentyl]benzoate
SMILESCCOC(=O)c1ccccc1CCC(CC)Nc1nc(C)nc(N)n1
InChIInChI=1S/C18H25N5O2/c1-4-14(22-18-21-12(3)20-17(19)23-18)11-10-13-8-6-7-9-15(13)16(24)25-5-2/h6-9,14H,4-5,10-11H2,1-3H3,(H3,19,20,21,22,23)
InChIKeyPDRCLARPUWNALR-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.76
Rot. Bonds8

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

ethyl 2-[3-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]pentyl]benzoate (PubChem CID 21348582) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is ethyl 2-[3-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]pentyl]benzoate.

Molecular Properties

Compound Nameethyl 2-[3-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]pentyl]benzoate
PubChem CID21348582
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Nameethyl 2-[3-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]pentyl]benzoate
SMILESCCOC(=O)c1ccccc1CCC(CC)Nc1nc(C)nc(N)n1
InChIInChI=1S/C18H25N5O2/c1-4-14(22-18-21-12(3)20-17(19)23-18)11-10-13-8-6-7-9-15(13)16(24)25-5-2/h6-9,14H,4-5,10-11H2,1-3H3,(H3,19,20,21,22,23)
InChIKeyPDRCLARPUWNALR-UHFFFAOYSA-N
XLogP2.76
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 2-[2-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]butoxymethyl]benzoate
CID 21349336
2-N-[1-(4-chlorophenyl)pentan-3-yl]-6-methyl-1,3,5-triazine-2,4-diamine
CID 21348659
2-N-[1-(2,5-dichlorophenyl)pentan-3-yl]-6-methyl-1,3,5-triazine-2,4-diamine
CID 21348639
carbonic acid;ethyl 2-propylbenzoate
CID 174721035
acetic acid;ethyl 2-ethylbenzoate
CID 162337312
ethane;6-methyl-2-N-[(2R)-4-phenylbutan-2-yl]-1,3,5-triazine-2,4-diamine
CID 91072276
ethyl 3-amino-2-(pentan-3-ylamino)benzoate
CID 112577629
ethyl 2-(2-bromoprop-2-enyl)benzoate
CID 24721796
2-acetyloxyethyl 2-ethylbenzoate
CID 91495650
ethyl 2-(phenoxymethyl)benzoate
CID 14674220
ethyl 2-[2-(4-acetylpiperazin-1-yl)ethyl]benzoate
CID 54278341
ethyl 2-amino-3-propylbenzoate
CID 60835647

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]pentyl]benzoate?
The IUPAC name of ethyl 2-[3-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]pentyl]benzoate (CID 21348582) is ethyl 2-[3-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]pentyl]benzoate.
What is the SMILES notation for ethyl 2-[3-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]pentyl]benzoate?
The canonical SMILES for ethyl 2-[3-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]pentyl]benzoate is CCOC(=O)c1ccccc1CCC(CC)Nc1nc(C)nc(N)n1.
What is the InChIKey of ethyl 2-[3-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]pentyl]benzoate?
The InChIKey is PDRCLARPUWNALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-4-14(22-18-21-12(3)20-17(19)23-18)11-10-13-8-6-7-9-15(13)16(24)25-5-2/h6-9,14H,4-5,10-11H2,1-3H3,(H3,19,20,21,22,23).
What are the key properties of ethyl 2-[3-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]pentyl]benzoate?
ethyl 2-[3-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]pentyl]benzoate has a molecular weight of 343.43 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]pentyl]benzoate is sourced from PubChem (CID 21348582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).