4-amino-2-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]pyrimidine-5-carboxylic acid

C15H22N6O3 — CID 118038716

IUPAC4-amino-2-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]pyrimidine-5-carboxylic acid
SMILESCN(C)C/C=C/C(=O)N1CCC(Nc2ncc(C(=O)O)c(N)n2)C1
InChIInChI=1S/C15H22N6O3/c1-20(2)6-3-4-12(22)21-7-5-10(9-21)18-15-17-8-11(14(23)24)13(16)19-15/h3-4,8,10H,5-7,9H2,1-2H3,(H,23,24)(H3,16,17,18,19)/b4-3+
InChIKeyFHCRXYDQYZFYOV-ONEGZZNKSA-N
MW334.38 g/mol
LogP-0.11
Rot. Bonds6

About 4-amino-2-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]pyrimidine-5-carboxylic acid

4-amino-2-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]pyrimidine-5-carboxylic acid (PubChem CID 118038716) has the molecular formula C15H22N6O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 4-amino-2-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-amino-2-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]pyrimidine-5-carboxylic acid
PubChem CID118038716
Molecular FormulaC15H22N6O3
Molecular Weight334.38 g/mol
Exact Mass334.18
IUPAC Name4-amino-2-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]pyrimidine-5-carboxylic acid
SMILESCN(C)C/C=C/C(=O)N1CCC(Nc2ncc(C(=O)O)c(N)n2)C1
InChIInChI=1S/C15H22N6O3/c1-20(2)6-3-4-12(22)21-7-5-10(9-21)18-15-17-8-11(14(23)24)13(16)19-15/h3-4,8,10H,5-7,9H2,1-2H3,(H,23,24)(H3,16,17,18,19)/b4-3+
InChIKeyFHCRXYDQYZFYOV-ONEGZZNKSA-N
XLogP-0.11
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-amino-2-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]pyrimidine-5-carboxylic acid with MolForge

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Related Compounds

4-amino-2-(cyclopropylamino)pyrimidine-5-carboxylic acid
CID 116640912
(E)-1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 71092905
tert-butyl 3-[(4-amino-5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 118043224
(E)-N-[4-[(3R)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 147643448
(E)-1-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 118417946
4-(dimethylamino)-N-[3-methoxy-4-[3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]but-2-enamide
CID 156626157
[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[(6-methyl-3-propan-2-ylimidazo[1,2-a]pyrazin-8-yl)amino]piperidine-1-carboxylate
CID 156513408
[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[[2-(cyclopropylamino)-9-propan-2-ylpurin-6-yl]amino]piperidine-1-carboxylate
CID 156513369
(E)-4-(dimethylamino)-1-[3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
CID 118525164
1-[(3S)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 131733331
(E)-4-(dimethylamino)-1-[3-[4-(methylamino)pyrazol-1-yl]pyrrolidin-1-yl]but-2-en-1-one;ethane
CID 169136098
(E)-1-[3-[(cyclohexylamino)methyl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 129306627

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-amino-2-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]pyrimidine-5-carboxylic acid (CID 118038716) is 4-amino-2-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-amino-2-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-amino-2-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]pyrimidine-5-carboxylic acid is CN(C)C/C=C/C(=O)N1CCC(Nc2ncc(C(=O)O)c(N)n2)C1.
What is the InChIKey of 4-amino-2-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]pyrimidine-5-carboxylic acid?
The InChIKey is FHCRXYDQYZFYOV-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H22N6O3/c1-20(2)6-3-4-12(22)21-7-5-10(9-21)18-15-17-8-11(14(23)24)13(16)19-15/h3-4,8,10H,5-7,9H2,1-2H3,(H,23,24)(H3,16,17,18,19)/b4-3+.
What are the key properties of 4-amino-2-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]pyrimidine-5-carboxylic acid?
4-amino-2-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]pyrimidine-5-carboxylic acid has a molecular weight of 334.38 g/mol, XLogP of -0.11, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 118038716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).