4-[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]butanoic acid

C20H24N4O4 — CID 58702701

IUPAC4-[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]butanoic acid
SMILESCC(C)Nc1nccc(N(CCCC(=O)O)C(=O)c2ccc3c(c2)CCO3)n1
InChIInChI=1S/C20H24N4O4/c1-13(2)22-20-21-9-7-17(23-20)24(10-3-4-18(25)26)19(27)15-5-6-16-14(12-15)8-11-28-16/h5-7,9,12-13H,3-4,8,10-11H2,1-2H3,(H,25,26)(H,21,22,23)
InChIKeyVUGDCTBGSBDANG-UHFFFAOYSA-N
MW384.44 g/mol
LogP2.74
Rot. Bonds8

About 4-[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]butanoic acid

4-[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]butanoic acid (PubChem CID 58702701) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is 4-[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]butanoic acid
PubChem CID58702701
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name4-[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]butanoic acid
SMILESCC(C)Nc1nccc(N(CCCC(=O)O)C(=O)c2ccc3c(c2)CCO3)n1
InChIInChI=1S/C20H24N4O4/c1-13(2)22-20-21-9-7-17(23-20)24(10-3-4-18(25)26)19(27)15-5-6-16-14(12-15)8-11-28-16/h5-7,9,12-13H,3-4,8,10-11H2,1-2H3,(H,25,26)(H,21,22,23)
InChIKeyVUGDCTBGSBDANG-UHFFFAOYSA-N
XLogP2.74
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-aminopentyl)-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 58702581
N-(4-phenylbutyl)-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 58702656
N-(2-methylsulfonylethyl)-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 58702244
N-[2-(dimethylamino)ethyl]-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 58702530
N-[(3S)-2,3-dihydroxypent-4-ynyl]-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 163520406
tert-butyl N-[N'-[2-[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 58702476
methyl (2R)-2-[[4-[2,3-dihydro-1-benzofuran-5-carbonyl(piperidin-4-ylmethyl)amino]pyrimidin-2-yl]amino]propanoate
CID 58702496
N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[(1-sulfamoylpiperidin-4-yl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 46886166
N-(2-aminoethyl)-N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 58702610
tert-butyl N-[[(4S)-5-[[(2-chloropyrimidin-4-yl)-(2,3-dihydro-1-benzofuran-5-carbonyl)amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate;tert-butyl N-[[(4S)-5-[[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate;propan-2-amine
CID 159507950
N-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-N-ethyl-2,3-dihydro-1-benzofuran-5-carboxamide
CID 58702519
N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 58702607

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]butanoic acid?
The IUPAC name of 4-[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]butanoic acid (CID 58702701) is 4-[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]butanoic acid.
What is the SMILES notation for 4-[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]butanoic acid?
The canonical SMILES for 4-[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]butanoic acid is CC(C)Nc1nccc(N(CCCC(=O)O)C(=O)c2ccc3c(c2)CCO3)n1.
What is the InChIKey of 4-[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]butanoic acid?
The InChIKey is VUGDCTBGSBDANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-13(2)22-20-21-9-7-17(23-20)24(10-3-4-18(25)26)19(27)15-5-6-16-14(12-15)8-11-28-16/h5-7,9,12-13H,3-4,8,10-11H2,1-2H3,(H,25,26)(H,21,22,23).
What are the key properties of 4-[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]butanoic acid?
4-[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]butanoic acid has a molecular weight of 384.44 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]butanoic acid is sourced from PubChem (CID 58702701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).