3-[methyl-[(1R)-1-phenylethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

C18H17N3O2 — CID 25206065

IUPAC3-[methyl-[(1R)-1-phenylethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESC[C@H](c1ccccc1)N(C)c1c(Nc2ccncc2)c(=O)c1=O
InChIInChI=1S/C18H17N3O2/c1-12(13-6-4-3-5-7-13)21(2)16-15(17(22)18(16)23)20-14-8-10-19-11-9-14/h3-12H,1-2H3,(H,19,20)/t12-/m1/s1
InChIKeyMGQAPAVFPDBGHB-GFCCVEGCSA-N
MW307.35 g/mol
LogP2.62
Rot. Bonds5

About 3-[methyl-[(1R)-1-phenylethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

3-[methyl-[(1R)-1-phenylethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 25206065) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-[methyl-[(1R)-1-phenylethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[methyl-[(1R)-1-phenylethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID25206065
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name3-[methyl-[(1R)-1-phenylethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESC[C@H](c1ccccc1)N(C)c1c(Nc2ccncc2)c(=O)c1=O
InChIInChI=1S/C18H17N3O2/c1-12(13-6-4-3-5-7-13)21(2)16-15(17(22)18(16)23)20-14-8-10-19-11-9-14/h3-12H,1-2H3,(H,19,20)/t12-/m1/s1
InChIKeyMGQAPAVFPDBGHB-GFCCVEGCSA-N
XLogP2.62
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(1R)-1-phenylethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[methyl-[(1R)-1-phenylethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (CID 25206065) is 3-[methyl-[(1R)-1-phenylethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[methyl-[(1R)-1-phenylethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[methyl-[(1R)-1-phenylethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is C[C@H](c1ccccc1)N(C)c1c(Nc2ccncc2)c(=O)c1=O.
What is the InChIKey of 3-[methyl-[(1R)-1-phenylethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is MGQAPAVFPDBGHB-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-12(13-6-4-3-5-7-13)21(2)16-15(17(22)18(16)23)20-14-8-10-19-11-9-14/h3-12H,1-2H3,(H,19,20)/t12-/m1/s1.
What are the key properties of 3-[methyl-[(1R)-1-phenylethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
3-[methyl-[(1R)-1-phenylethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 307.35 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(1R)-1-phenylethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 25206065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).