3-[2-amino-6-(butylamino)-5-[[5-(cyanomethyl)-2-methoxyphenyl]methyl]pyrimidin-4-yl]propanoic acid

C21H27N5O3 — CID 134562794

IUPAC3-[2-amino-6-(butylamino)-5-[[5-(cyanomethyl)-2-methoxyphenyl]methyl]pyrimidin-4-yl]propanoic acid
SMILESCCCCNc1nc(N)nc(CCC(=O)O)c1Cc1cc(CC#N)ccc1OC
InChIInChI=1S/C21H27N5O3/c1-3-4-11-24-20-16(17(6-8-19(27)28)25-21(23)26-20)13-15-12-14(9-10-22)5-7-18(15)29-2/h5,7,12H,3-4,6,8-9,11,13H2,1-2H3,(H,27,28)(H3,23,24,25,26)
InChIKeyXJEUPHNUFWBTSO-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.95
Rot. Bonds11

About 3-[2-amino-6-(butylamino)-5-[[5-(cyanomethyl)-2-methoxyphenyl]methyl]pyrimidin-4-yl]propanoic acid

3-[2-amino-6-(butylamino)-5-[[5-(cyanomethyl)-2-methoxyphenyl]methyl]pyrimidin-4-yl]propanoic acid (PubChem CID 134562794) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 3-[2-amino-6-(butylamino)-5-[[5-(cyanomethyl)-2-methoxyphenyl]methyl]pyrimidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-amino-6-(butylamino)-5-[[5-(cyanomethyl)-2-methoxyphenyl]methyl]pyrimidin-4-yl]propanoic acid
PubChem CID134562794
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name3-[2-amino-6-(butylamino)-5-[[5-(cyanomethyl)-2-methoxyphenyl]methyl]pyrimidin-4-yl]propanoic acid
SMILESCCCCNc1nc(N)nc(CCC(=O)O)c1Cc1cc(CC#N)ccc1OC
InChIInChI=1S/C21H27N5O3/c1-3-4-11-24-20-16(17(6-8-19(27)28)25-21(23)26-20)13-15-12-14(9-10-22)5-7-18(15)29-2/h5,7,12H,3-4,6,8-9,11,13H2,1-2H3,(H,27,28)(H3,23,24,25,26)
InChIKeyXJEUPHNUFWBTSO-UHFFFAOYSA-N
XLogP2.95
TPSA134.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[2-amino-6-(butylamino)-5-[[5-(cyanomethyl)-2-methoxyphenyl]methyl]pyrimidin-4-yl]propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-6-(butylamino)-5-[[5-(cyanomethyl)-2-methoxyphenyl]methyl]pyrimidin-4-yl]propanoic acid?
The IUPAC name of 3-[2-amino-6-(butylamino)-5-[[5-(cyanomethyl)-2-methoxyphenyl]methyl]pyrimidin-4-yl]propanoic acid (CID 134562794) is 3-[2-amino-6-(butylamino)-5-[[5-(cyanomethyl)-2-methoxyphenyl]methyl]pyrimidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-amino-6-(butylamino)-5-[[5-(cyanomethyl)-2-methoxyphenyl]methyl]pyrimidin-4-yl]propanoic acid?
The canonical SMILES for 3-[2-amino-6-(butylamino)-5-[[5-(cyanomethyl)-2-methoxyphenyl]methyl]pyrimidin-4-yl]propanoic acid is CCCCNc1nc(N)nc(CCC(=O)O)c1Cc1cc(CC#N)ccc1OC.
What is the InChIKey of 3-[2-amino-6-(butylamino)-5-[[5-(cyanomethyl)-2-methoxyphenyl]methyl]pyrimidin-4-yl]propanoic acid?
The InChIKey is XJEUPHNUFWBTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-3-4-11-24-20-16(17(6-8-19(27)28)25-21(23)26-20)13-15-12-14(9-10-22)5-7-18(15)29-2/h5,7,12H,3-4,6,8-9,11,13H2,1-2H3,(H,27,28)(H3,23,24,25,26).
What are the key properties of 3-[2-amino-6-(butylamino)-5-[[5-(cyanomethyl)-2-methoxyphenyl]methyl]pyrimidin-4-yl]propanoic acid?
3-[2-amino-6-(butylamino)-5-[[5-(cyanomethyl)-2-methoxyphenyl]methyl]pyrimidin-4-yl]propanoic acid has a molecular weight of 397.48 g/mol, XLogP of 2.95, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-6-(butylamino)-5-[[5-(cyanomethyl)-2-methoxyphenyl]methyl]pyrimidin-4-yl]propanoic acid is sourced from PubChem (CID 134562794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).