3-[(3-hydroxy-2-methyl-4-pyridinyl)amino]-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione

C19H19N3O3 — CID 75283274

IUPAC3-[(3-hydroxy-2-methyl-4-pyridinyl)amino]-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione
SMILESCCC(Nc1c(Nc2ccnc(C)c2O)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C19H19N3O3/c1-3-13(12-7-5-4-6-8-12)21-15-16(19(25)18(15)24)22-14-9-10-20-11(2)17(14)23/h4-10,13,21,23H,3H2,1-2H3,(H,20,22)
InChIKeyKLRFQCGELWNDSZ-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.00
Rot. Bonds6

About 3-[(3-hydroxy-2-methyl-4-pyridinyl)amino]-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione

3-[(3-hydroxy-2-methyl-4-pyridinyl)amino]-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione (PubChem CID 75283274) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is 3-[(3-hydroxy-2-methyl-4-pyridinyl)amino]-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(3-hydroxy-2-methyl-4-pyridinyl)amino]-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione
PubChem CID75283274
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name3-[(3-hydroxy-2-methyl-4-pyridinyl)amino]-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione
SMILESCCC(Nc1c(Nc2ccnc(C)c2O)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C19H19N3O3/c1-3-13(12-7-5-4-6-8-12)21-15-16(19(25)18(15)24)22-14-9-10-20-11(2)17(14)23/h4-10,13,21,23H,3H2,1-2H3,(H,20,22)
InChIKeyKLRFQCGELWNDSZ-UHFFFAOYSA-N
XLogP3.00
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(3-hydroxy-2-methyl-4-pyridinyl)amino]-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

methyl 4-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-3-methoxypyridine-2-carboxylate
CID 87563103
3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethyl-6-pyridin-2-ylbenzamide
CID 45272042
3-[[3-methoxy-2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]amino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
CID 87563640
2-(dimethylamino)phenol;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzaldehyde
CID 142180570
3-(2H-benzotriazol-4-ylamino)-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
CID 10154712
3-[(5-amino-2-methoxy-3-pyridinyl)amino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
CID 70833564
1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperidine-4-carboxylic acid
CID 58736707
3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-N-ethyl-2-hydroxy-N-(3-hydroxyphenyl)benzamide
CID 58736690
3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-methoxybenzoic acid
CID 123899939
3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-methoxybenzoic acid
CID 88545400
tert-butyl 5-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxyphenyl]-5-oxopentanoate
CID 58418488
5-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-6-methoxypyridine-3-carbonitrile
CID 87563906

Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxy-2-methyl-4-pyridinyl)amino]-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(3-hydroxy-2-methyl-4-pyridinyl)amino]-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione (CID 75283274) is 3-[(3-hydroxy-2-methyl-4-pyridinyl)amino]-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(3-hydroxy-2-methyl-4-pyridinyl)amino]-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(3-hydroxy-2-methyl-4-pyridinyl)amino]-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione is CCC(Nc1c(Nc2ccnc(C)c2O)c(=O)c1=O)c1ccccc1.
What is the InChIKey of 3-[(3-hydroxy-2-methyl-4-pyridinyl)amino]-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is KLRFQCGELWNDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-3-13(12-7-5-4-6-8-12)21-15-16(19(25)18(15)24)22-14-9-10-20-11(2)17(14)23/h4-10,13,21,23H,3H2,1-2H3,(H,20,22).
What are the key properties of 3-[(3-hydroxy-2-methyl-4-pyridinyl)amino]-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione?
3-[(3-hydroxy-2-methyl-4-pyridinyl)amino]-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 337.38 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxy-2-methyl-4-pyridinyl)amino]-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 75283274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).