N-(2-aminophenyl)-4-[(E)-3-[(4-methoxy-6-methylpyrimidin-2-yl)amino]prop-1-enyl]benzamide

C22H23N5O2 — CID 10430420

IUPACN-(2-aminophenyl)-4-[(E)-3-[(4-methoxy-6-methylpyrimidin-2-yl)amino]prop-1-enyl]benzamide
SMILESCOc1cc(C)nc(NC/C=C/c2ccc(C(=O)Nc3ccccc3N)cc2)n1
InChIInChI=1S/C22H23N5O2/c1-15-14-20(29-2)27-22(25-15)24-13-5-6-16-9-11-17(12-10-16)21(28)26-19-8-4-3-7-18(19)23/h3-12,14H,13,23H2,1-2H3,(H,26,28)(H,24,25,27)/b6-5+
InChIKeyQHYMWLYQGBJPNL-AATRIKPKSA-N
MW389.46 g/mol
LogP3.75
Rot. Bonds7

About N-(2-aminophenyl)-4-[(E)-3-[(4-methoxy-6-methylpyrimidin-2-yl)amino]prop-1-enyl]benzamide

N-(2-aminophenyl)-4-[(E)-3-[(4-methoxy-6-methylpyrimidin-2-yl)amino]prop-1-enyl]benzamide (PubChem CID 10430420) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[(E)-3-[(4-methoxy-6-methylpyrimidin-2-yl)amino]prop-1-enyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[(E)-3-[(4-methoxy-6-methylpyrimidin-2-yl)amino]prop-1-enyl]benzamide
PubChem CID10430420
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC NameN-(2-aminophenyl)-4-[(E)-3-[(4-methoxy-6-methylpyrimidin-2-yl)amino]prop-1-enyl]benzamide
SMILESCOc1cc(C)nc(NC/C=C/c2ccc(C(=O)Nc3ccccc3N)cc2)n1
InChIInChI=1S/C22H23N5O2/c1-15-14-20(29-2)27-22(25-15)24-13-5-6-16-9-11-17(12-10-16)21(28)26-19-8-4-3-7-18(19)23/h3-12,14H,13,23H2,1-2H3,(H,26,28)(H,24,25,27)/b6-5+
InChIKeyQHYMWLYQGBJPNL-AATRIKPKSA-N
XLogP3.75
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[(E)-3-[(4-methoxy-6-methylpyrimidin-2-yl)amino]prop-1-enyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[(E)-3-[(4-methoxy-6-methylpyrimidin-2-yl)amino]prop-1-enyl]benzamide (CID 10430420) is N-(2-aminophenyl)-4-[(E)-3-[(4-methoxy-6-methylpyrimidin-2-yl)amino]prop-1-enyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[(E)-3-[(4-methoxy-6-methylpyrimidin-2-yl)amino]prop-1-enyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[(E)-3-[(4-methoxy-6-methylpyrimidin-2-yl)amino]prop-1-enyl]benzamide is COc1cc(C)nc(NC/C=C/c2ccc(C(=O)Nc3ccccc3N)cc2)n1.
What is the InChIKey of N-(2-aminophenyl)-4-[(E)-3-[(4-methoxy-6-methylpyrimidin-2-yl)amino]prop-1-enyl]benzamide?
The InChIKey is QHYMWLYQGBJPNL-AATRIKPKSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-15-14-20(29-2)27-22(25-15)24-13-5-6-16-9-11-17(12-10-16)21(28)26-19-8-4-3-7-18(19)23/h3-12,14H,13,23H2,1-2H3,(H,26,28)(H,24,25,27)/b6-5+.
What are the key properties of N-(2-aminophenyl)-4-[(E)-3-[(4-methoxy-6-methylpyrimidin-2-yl)amino]prop-1-enyl]benzamide?
N-(2-aminophenyl)-4-[(E)-3-[(4-methoxy-6-methylpyrimidin-2-yl)amino]prop-1-enyl]benzamide has a molecular weight of 389.46 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[(E)-3-[(4-methoxy-6-methylpyrimidin-2-yl)amino]prop-1-enyl]benzamide is sourced from PubChem (CID 10430420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).