5-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-2-prop-2-enoxyphenol

C23H23N5O2 — CID 144832344

IUPAC5-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-2-prop-2-enoxyphenol
SMILES[H]/N=C(\c1ccc(OCC=C)c(O)c1)c1c(N)ncnc1NC1Cc2ccccc2C1
InChIInChI=1S/C23H23N5O2/c1-2-9-30-19-8-7-16(12-18(19)29)21(24)20-22(25)26-13-27-23(20)28-17-10-14-5-3-4-6-15(14)11-17/h2-8,12-13,17,24,29H,1,9-11H2,(H3,25,26,27,28)/b24-21+
InChIKeyZYLRFQSYYWLBRM-DARPEHSRSA-N
MW401.47 g/mol
LogP3.32
Rot. Bonds7

About 5-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-2-prop-2-enoxyphenol

5-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-2-prop-2-enoxyphenol (PubChem CID 144832344) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 5-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-2-prop-2-enoxyphenol.

Molecular Properties

Compound Name5-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-2-prop-2-enoxyphenol
PubChem CID144832344
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name5-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-2-prop-2-enoxyphenol
SMILES[H]/N=C(\c1ccc(OCC=C)c(O)c1)c1c(N)ncnc1NC1Cc2ccccc2C1
InChIInChI=1S/C23H23N5O2/c1-2-9-30-19-8-7-16(12-18(19)29)21(24)20-22(25)26-13-27-23(20)28-17-10-14-5-3-4-6-15(14)11-17/h2-8,12-13,17,24,29H,1,9-11H2,(H3,25,26,27,28)/b24-21+
InChIKeyZYLRFQSYYWLBRM-DARPEHSRSA-N
XLogP3.32
TPSA117.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-2-prop-2-enoxyphenol 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-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-2-prop-2-enoxyphenol?
The IUPAC name of 5-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-2-prop-2-enoxyphenol (CID 144832344) is 5-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-2-prop-2-enoxyphenol.
What is the SMILES notation for 5-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-2-prop-2-enoxyphenol?
The canonical SMILES for 5-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-2-prop-2-enoxyphenol is [H]/N=C(\c1ccc(OCC=C)c(O)c1)c1c(N)ncnc1NC1Cc2ccccc2C1.
What is the InChIKey of 5-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-2-prop-2-enoxyphenol?
The InChIKey is ZYLRFQSYYWLBRM-DARPEHSRSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-2-9-30-19-8-7-16(12-18(19)29)21(24)20-22(25)26-13-27-23(20)28-17-10-14-5-3-4-6-15(14)11-17/h2-8,12-13,17,24,29H,1,9-11H2,(H3,25,26,27,28)/b24-21+.
What are the key properties of 5-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-2-prop-2-enoxyphenol?
5-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-2-prop-2-enoxyphenol has a molecular weight of 401.47 g/mol, XLogP of 3.32, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-2-prop-2-enoxyphenol is sourced from PubChem (CID 144832344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).