(4,6-diamino-1,3,5-triazin-2-yl)methyl 3-methyl-2-phenylpentanoate

C16H21N5O2 — CID 45351361

IUPAC(4,6-diamino-1,3,5-triazin-2-yl)methyl 3-methyl-2-phenylpentanoate
SMILESCCC(C)C(C(=O)OCc1nc(N)nc(N)n1)c1ccccc1
InChIInChI=1S/C16H21N5O2/c1-3-10(2)13(11-7-5-4-6-8-11)14(22)23-9-12-19-15(17)21-16(18)20-12/h4-8,10,13H,3,9H2,1-2H3,(H4,17,18,19,20,21)
InChIKeyGPGKJFZQFREGHL-UHFFFAOYSA-N
MW315.38 g/mol
LogP1.91
Rot. Bonds6

About (4,6-diamino-1,3,5-triazin-2-yl)methyl 3-methyl-2-phenylpentanoate

(4,6-diamino-1,3,5-triazin-2-yl)methyl 3-methyl-2-phenylpentanoate (PubChem CID 45351361) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is (4,6-diamino-1,3,5-triazin-2-yl)methyl 3-methyl-2-phenylpentanoate.

Molecular Properties

Compound Name(4,6-diamino-1,3,5-triazin-2-yl)methyl 3-methyl-2-phenylpentanoate
PubChem CID45351361
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name(4,6-diamino-1,3,5-triazin-2-yl)methyl 3-methyl-2-phenylpentanoate
SMILESCCC(C)C(C(=O)OCc1nc(N)nc(N)n1)c1ccccc1
InChIInChI=1S/C16H21N5O2/c1-3-10(2)13(11-7-5-4-6-8-11)14(22)23-9-12-19-15(17)21-16(18)20-12/h4-8,10,13H,3,9H2,1-2H3,(H4,17,18,19,20,21)
InChIKeyGPGKJFZQFREGHL-UHFFFAOYSA-N
XLogP1.91
TPSA117.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 3-methyl-2-phenylpentanoate
CID 63896641
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R,3S)-3-methyl-2-phenylpentanoate
CID 7772074
diethyl-methyl-[1-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium
CID 101287014
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (2R,3R)-3-methyl-2-phenylpentanoate
CID 7772337
(4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848347
diethyl-methyl-[2-[(2R,3R)-3-methyl-2-phenylpentanoyl]oxyethyl]azanium
CID 38989053
[2-(carbamoylamino)-2-oxoethyl] (2R,3R)-3-methyl-2-phenylpentanoate
CID 7772578
5-methyl-4-phenylhept-1-yn-3-one
CID 114978498
[2-(ethoxycarbonylamino)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate
CID 7772689
[2-(4-acetamidoanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate
CID 7773183
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S,3S)-3-methyl-2-phenylpentanoate
CID 7772303
(4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-2-(4-methylphenyl)sulfanylpropanoate
CID 8913571

Frequently Asked Questions

What is the IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl 3-methyl-2-phenylpentanoate?
The IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl 3-methyl-2-phenylpentanoate (CID 45351361) is (4,6-diamino-1,3,5-triazin-2-yl)methyl 3-methyl-2-phenylpentanoate.
What is the SMILES notation for (4,6-diamino-1,3,5-triazin-2-yl)methyl 3-methyl-2-phenylpentanoate?
The canonical SMILES for (4,6-diamino-1,3,5-triazin-2-yl)methyl 3-methyl-2-phenylpentanoate is CCC(C)C(C(=O)OCc1nc(N)nc(N)n1)c1ccccc1.
What is the InChIKey of (4,6-diamino-1,3,5-triazin-2-yl)methyl 3-methyl-2-phenylpentanoate?
The InChIKey is GPGKJFZQFREGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-3-10(2)13(11-7-5-4-6-8-11)14(22)23-9-12-19-15(17)21-16(18)20-12/h4-8,10,13H,3,9H2,1-2H3,(H4,17,18,19,20,21).
What are the key properties of (4,6-diamino-1,3,5-triazin-2-yl)methyl 3-methyl-2-phenylpentanoate?
(4,6-diamino-1,3,5-triazin-2-yl)methyl 3-methyl-2-phenylpentanoate has a molecular weight of 315.38 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-diamino-1,3,5-triazin-2-yl)methyl 3-methyl-2-phenylpentanoate is sourced from PubChem (CID 45351361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).