(Z)-4-[[4-(dimethylamino)-3-pyridinyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid

C13H17N3O3 — CID 55169837

IUPAC(Z)-4-[[4-(dimethylamino)-3-pyridinyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)Nc1cnccc1N(C)C
InChIInChI=1S/C13H17N3O3/c1-8(9(2)13(18)19)12(17)15-10-7-14-6-5-11(10)16(3)4/h5-7H,1-4H3,(H,15,17)(H,18,19)/b9-8-
InChIKeyCWTMTZJPCSRBDL-HJWRWDBZSA-N
MW263.30 g/mol
LogP1.51
Rot. Bonds4

About (Z)-4-[[4-(dimethylamino)-3-pyridinyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid

(Z)-4-[[4-(dimethylamino)-3-pyridinyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 55169837) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is (Z)-4-[[4-(dimethylamino)-3-pyridinyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[[4-(dimethylamino)-3-pyridinyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID55169837
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name(Z)-4-[[4-(dimethylamino)-3-pyridinyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)Nc1cnccc1N(C)C
InChIInChI=1S/C13H17N3O3/c1-8(9(2)13(18)19)12(17)15-10-7-14-6-5-11(10)16(3)4/h5-7H,1-4H3,(H,15,17)(H,18,19)/b9-8-
InChIKeyCWTMTZJPCSRBDL-HJWRWDBZSA-N
XLogP1.51
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-4-[[4-(dimethylamino)-3-pyridinyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid with MolForge

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Related Compounds

phenyl N-[4-(dimethylamino)-3-pyridinyl]carbamate
CID 63374978
N-[4-(dimethylamino)-3-pyridinyl]benzamide
CID 63319086
4-[5-bromo-2-(dimethylamino)anilino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992511
2-bromo-N-[4-(dimethylamino)-3-pyridinyl]propanamide
CID 107903618
(2R)-2-amino-N-[4-(dimethylamino)-3-pyridinyl]-3-phenylpropanamide
CID 78984805
(2R)-2-amino-N-[4-(dimethylamino)-3-pyridinyl]-3,3-dimethylbutanamide
CID 103928632
3-amino-N-[4-(dimethylamino)-3-pyridinyl]butanamide
CID 60837788
2-amino-N-[4-(dimethylamino)-3-pyridinyl]-3,3-dimethylbutanamide
CID 76893750
N-[4-(dimethylamino)-3-pyridinyl]-2H-triazole-4-carboxamide
CID 78941969
N-[4-(dimethylamino)-3-pyridinyl]-4-(methylamino)butanamide
CID 60843296
2-amino-N-[4-(dimethylamino)-3-pyridinyl]-2-methylbutanamide
CID 79797542
2-methyl-N-(4-methyl-3-pyridinyl)prop-2-enamide
CID 89097906

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[4-(dimethylamino)-3-pyridinyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[[4-(dimethylamino)-3-pyridinyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 55169837) is (Z)-4-[[4-(dimethylamino)-3-pyridinyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[[4-(dimethylamino)-3-pyridinyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[[4-(dimethylamino)-3-pyridinyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid is C/C(C(=O)O)=C(\C)C(=O)Nc1cnccc1N(C)C.
What is the InChIKey of (Z)-4-[[4-(dimethylamino)-3-pyridinyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is CWTMTZJPCSRBDL-HJWRWDBZSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-8(9(2)13(18)19)12(17)15-10-7-14-6-5-11(10)16(3)4/h5-7H,1-4H3,(H,15,17)(H,18,19)/b9-8-.
What are the key properties of (Z)-4-[[4-(dimethylamino)-3-pyridinyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
(Z)-4-[[4-(dimethylamino)-3-pyridinyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 263.30 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[4-(dimethylamino)-3-pyridinyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 55169837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).