(2S)-2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid

C17H21ClN6O4 — CID 22896438

IUPAC(2S)-2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
SMILESCN(C)C(=O)Oc1ccc(C[C@H](Nc2nc(Cl)nc(N(C)C)n2)C(=O)O)cc1
InChIInChI=1S/C17H21ClN6O4/c1-23(2)16-21-14(18)20-15(22-16)19-12(13(25)26)9-10-5-7-11(8-6-10)28-17(27)24(3)4/h5-8,12H,9H2,1-4H3,(H,25,26)(H,19,20,21,22)/t12-/m0/s1
InChIKeyUEVSJNXXHKYWPJ-LBPRGKRZSA-N
MW408.85 g/mol
LogP1.76
Rot. Bonds7

About (2S)-2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid

(2S)-2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (PubChem CID 22896438) has the molecular formula C17H21ClN6O4 and a molecular weight of 408.85 g/mol. Its IUPAC name is (2S)-2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
PubChem CID22896438
Molecular FormulaC17H21ClN6O4
Molecular Weight408.85 g/mol
Exact Mass408.13
IUPAC Name(2S)-2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
SMILESCN(C)C(=O)Oc1ccc(C[C@H](Nc2nc(Cl)nc(N(C)C)n2)C(=O)O)cc1
InChIInChI=1S/C17H21ClN6O4/c1-23(2)16-21-14(18)20-15(22-16)19-12(13(25)26)9-10-5-7-11(8-6-10)28-17(27)24(3)4/h5-8,12H,9H2,1-4H3,(H,25,26)(H,19,20,21,22)/t12-/m0/s1
InChIKeyUEVSJNXXHKYWPJ-LBPRGKRZSA-N
XLogP1.76
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-[[4-chloro-6-(dicyclohexylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 10209256
(2S)-2-[[4-chloro-6-[methyl(pyridin-3-ylmethyl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 10277839
(2S)-2-[[4-[benzyl(1-phenylethyl)amino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 10281590
(2S)-2-[[4-chloro-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 10205512
(2S)-2-[[4-[bis(2-methoxyethyl)amino]-6-(2-methylpropylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 10437124
(2S)-2-[[4-(benzylamino)-6-[ethyl(pyridin-4-ylmethyl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 10120693
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]-6-[(5-methyl-1,2-oxazol-3-yl)amino]-1,3,5-triazin-2-yl]amino]propanoic acid
CID 22896415
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[4-(3,3-diphenylpropylamino)-1,3,5-triazin-2-yl]amino]propanoic acid
CID 10280463
(2S)-2-[[4-(cyclohexylamino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 10167016
2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 22238232
(2S)-2-[[4-(cyclohexylamino)-6-[(3-methyl-1,2-oxazol-5-yl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 10142935
2-amino-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 22386449

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (CID 22896438) is (2S)-2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid is CN(C)C(=O)Oc1ccc(C[C@H](Nc2nc(Cl)nc(N(C)C)n2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The InChIKey is UEVSJNXXHKYWPJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21ClN6O4/c1-23(2)16-21-14(18)20-15(22-16)19-12(13(25)26)9-10-5-7-11(8-6-10)28-17(27)24(3)4/h5-8,12H,9H2,1-4H3,(H,25,26)(H,19,20,21,22)/t12-/m0/s1.
What are the key properties of (2S)-2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
(2S)-2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid has a molecular weight of 408.85 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid is sourced from PubChem (CID 22896438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).