5-[(2-amino-5-cyclobutyloxy-3-ethoxy-4-phenylphenyl)methyl]pyrimidine-2,4-diamine

C23H27N5O2 — CID 141035903

IUPAC5-[(2-amino-5-cyclobutyloxy-3-ethoxy-4-phenylphenyl)methyl]pyrimidine-2,4-diamine
SMILESCCOc1c(N)c(Cc2cnc(N)nc2N)cc(OC2CCC2)c1-c1ccccc1
InChIInChI=1S/C23H27N5O2/c1-2-29-21-19(14-7-4-3-5-8-14)18(30-17-9-6-10-17)12-15(20(21)24)11-16-13-27-23(26)28-22(16)25/h3-5,7-8,12-13,17H,2,6,9-11,24H2,1H3,(H4,25,26,27,28)
InChIKeyGBMPXHLTEHBRDT-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.81
Rot. Bonds7

About 5-[(2-amino-5-cyclobutyloxy-3-ethoxy-4-phenylphenyl)methyl]pyrimidine-2,4-diamine

5-[(2-amino-5-cyclobutyloxy-3-ethoxy-4-phenylphenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 141035903) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 5-[(2-amino-5-cyclobutyloxy-3-ethoxy-4-phenylphenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[(2-amino-5-cyclobutyloxy-3-ethoxy-4-phenylphenyl)methyl]pyrimidine-2,4-diamine
PubChem CID141035903
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name5-[(2-amino-5-cyclobutyloxy-3-ethoxy-4-phenylphenyl)methyl]pyrimidine-2,4-diamine
SMILESCCOc1c(N)c(Cc2cnc(N)nc2N)cc(OC2CCC2)c1-c1ccccc1
InChIInChI=1S/C23H27N5O2/c1-2-29-21-19(14-7-4-3-5-8-14)18(30-17-9-6-10-17)12-15(20(21)24)11-16-13-27-23(26)28-22(16)25/h3-5,7-8,12-13,17H,2,6,9-11,24H2,1H3,(H4,25,26,27,28)
InChIKeyGBMPXHLTEHBRDT-UHFFFAOYSA-N
XLogP3.81
TPSA122.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[(2-amino-5-cyclobutyloxy-3-ethoxy-4-phenylphenyl)methyl]pyrimidine-2,4-diamine 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 5-[(2-amino-5-cyclobutyloxy-3-ethoxy-4-phenylphenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[(2-amino-5-cyclobutyloxy-3-ethoxy-4-phenylphenyl)methyl]pyrimidine-2,4-diamine (CID 141035903) is 5-[(2-amino-5-cyclobutyloxy-3-ethoxy-4-phenylphenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[(2-amino-5-cyclobutyloxy-3-ethoxy-4-phenylphenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[(2-amino-5-cyclobutyloxy-3-ethoxy-4-phenylphenyl)methyl]pyrimidine-2,4-diamine is CCOc1c(N)c(Cc2cnc(N)nc2N)cc(OC2CCC2)c1-c1ccccc1.
What is the InChIKey of 5-[(2-amino-5-cyclobutyloxy-3-ethoxy-4-phenylphenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is GBMPXHLTEHBRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-2-29-21-19(14-7-4-3-5-8-14)18(30-17-9-6-10-17)12-15(20(21)24)11-16-13-27-23(26)28-22(16)25/h3-5,7-8,12-13,17H,2,6,9-11,24H2,1H3,(H4,25,26,27,28).
What are the key properties of 5-[(2-amino-5-cyclobutyloxy-3-ethoxy-4-phenylphenyl)methyl]pyrimidine-2,4-diamine?
5-[(2-amino-5-cyclobutyloxy-3-ethoxy-4-phenylphenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 405.50 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-amino-5-cyclobutyloxy-3-ethoxy-4-phenylphenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 141035903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).