(E)-4-[[2-[[(Z)-3-carboxyprop-2-enoyl]amino]-6-oxo-1H-pyrimidin-4-yl]amino]-4-oxobut-2-enoic acid

C12H10N4O7 — CID 135478679

IUPAC(E)-4-[[2-[[(Z)-3-carboxyprop-2-enoyl]amino]-6-oxo-1H-pyrimidin-4-yl]amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1nc(NC(=O)/C=C/C(=O)O)cc(=O)[nH]1
InChIInChI=1S/C12H10N4O7/c17-7(1-3-10(20)21)13-6-5-9(19)16-12(14-6)15-8(18)2-4-11(22)23/h1-5H,(H,20,21)(H,22,23)(H3,13,14,15,16,17,18,19)/b3-1+,4-2-
InChIKeyVPJMBHBKJSBBMT-TZFCGSKZSA-N
MW322.23 g/mol
LogP-1.07
Rot. Bonds6

About (E)-4-[[2-[[(Z)-3-carboxyprop-2-enoyl]amino]-6-oxo-1H-pyrimidin-4-yl]amino]-4-oxobut-2-enoic acid

(E)-4-[[2-[[(Z)-3-carboxyprop-2-enoyl]amino]-6-oxo-1H-pyrimidin-4-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 135478679) has the molecular formula C12H10N4O7 and a molecular weight of 322.23 g/mol. Its IUPAC name is (E)-4-[[2-[[(Z)-3-carboxyprop-2-enoyl]amino]-6-oxo-1H-pyrimidin-4-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[2-[[(Z)-3-carboxyprop-2-enoyl]amino]-6-oxo-1H-pyrimidin-4-yl]amino]-4-oxobut-2-enoic acid
PubChem CID135478679
Molecular FormulaC12H10N4O7
Molecular Weight322.23 g/mol
Exact Mass322.05
IUPAC Name(E)-4-[[2-[[(Z)-3-carboxyprop-2-enoyl]amino]-6-oxo-1H-pyrimidin-4-yl]amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1nc(NC(=O)/C=C/C(=O)O)cc(=O)[nH]1
InChIInChI=1S/C12H10N4O7/c17-7(1-3-10(20)21)13-6-5-9(19)16-12(14-6)15-8(18)2-4-11(22)23/h1-5H,(H,20,21)(H,22,23)(H3,13,14,15,16,17,18,19)/b3-1+,4-2-
InChIKeyVPJMBHBKJSBBMT-TZFCGSKZSA-N
XLogP-1.07
TPSA178.55 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 5-1.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-4-[[2-[[(Z)-3-carboxyprop-2-enoyl]amino]-6-oxo-1H-pyrimidin-4-yl]amino]-4-oxobut-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(Z)-4-[[6-[[(E)-3-carboxyprop-2-enoyl]amino]-2-pyridinyl]amino]-4-oxobut-2-enoic acid
CID 92856187
4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-4-oxobut-2-enoic acid
CID 70475368
(E)-4-[(6-fluoro-2-pyridinyl)amino]-4-oxobut-2-enoic acid
CID 116812684
(E)-4-oxo-4-(1H-pyrazol-5-ylamino)but-2-enoic acid
CID 71670290
(E)-4-[(5-methyl-2-pyridinyl)amino]-4-oxobut-2-enoic acid
CID 6032773
(E)-4-[[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]amino]-4-oxobut-2-enoic acid
CID 135551446
2-(3-carboxyprop-2-enoylamino)-4-methylphenolate
CID 54715397
(E)-4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid
CID 717763
(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid;hydroiodide
CID 87259063
N-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)acetamide
CID 135590630
(E)-4-[(5-chloro-1,3-benzothiazol-2-yl)amino]-4-oxobut-2-enoic acid
CID 1389052
(Z)-4-(2,4-dihydroxy-6-methylanilino)-4-oxobut-2-enoic acid
CID 144523283

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[2-[[(Z)-3-carboxyprop-2-enoyl]amino]-6-oxo-1H-pyrimidin-4-yl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[2-[[(Z)-3-carboxyprop-2-enoyl]amino]-6-oxo-1H-pyrimidin-4-yl]amino]-4-oxobut-2-enoic acid (CID 135478679) is (E)-4-[[2-[[(Z)-3-carboxyprop-2-enoyl]amino]-6-oxo-1H-pyrimidin-4-yl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[2-[[(Z)-3-carboxyprop-2-enoyl]amino]-6-oxo-1H-pyrimidin-4-yl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[2-[[(Z)-3-carboxyprop-2-enoyl]amino]-6-oxo-1H-pyrimidin-4-yl]amino]-4-oxobut-2-enoic acid is O=C(O)/C=C\C(=O)Nc1nc(NC(=O)/C=C/C(=O)O)cc(=O)[nH]1.
What is the InChIKey of (E)-4-[[2-[[(Z)-3-carboxyprop-2-enoyl]amino]-6-oxo-1H-pyrimidin-4-yl]amino]-4-oxobut-2-enoic acid?
The InChIKey is VPJMBHBKJSBBMT-TZFCGSKZSA-N. The full InChI is InChI=1S/C12H10N4O7/c17-7(1-3-10(20)21)13-6-5-9(19)16-12(14-6)15-8(18)2-4-11(22)23/h1-5H,(H,20,21)(H,22,23)(H3,13,14,15,16,17,18,19)/b3-1+,4-2-.
What are the key properties of (E)-4-[[2-[[(Z)-3-carboxyprop-2-enoyl]amino]-6-oxo-1H-pyrimidin-4-yl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[2-[[(Z)-3-carboxyprop-2-enoyl]amino]-6-oxo-1H-pyrimidin-4-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 322.23 g/mol, XLogP of -1.07, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[2-[[(Z)-3-carboxyprop-2-enoyl]amino]-6-oxo-1H-pyrimidin-4-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 135478679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).