1-[4-[2-amino-4-(1-methylindol-3-yl)pyrimidin-5-yl]phenyl]ethanone

C21H18N4O — CID 45269195

IUPAC1-[4-[2-amino-4-(1-methylindol-3-yl)pyrimidin-5-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2cnc(N)nc2-c2cn(C)c3ccccc23)cc1
InChIInChI=1S/C21H18N4O/c1-13(26)14-7-9-15(10-8-14)17-11-23-21(22)24-20(17)18-12-25(2)19-6-4-3-5-16(18)19/h3-12H,1-2H3,(H2,22,23,24)
InChIKeyCYHAKLALLTXPRQ-UHFFFAOYSA-N
MW342.40 g/mol
LogP4.09
Rot. Bonds3

About 1-[4-[2-amino-4-(1-methylindol-3-yl)pyrimidin-5-yl]phenyl]ethanone

1-[4-[2-amino-4-(1-methylindol-3-yl)pyrimidin-5-yl]phenyl]ethanone (PubChem CID 45269195) has the molecular formula C21H18N4O and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-[4-[2-amino-4-(1-methylindol-3-yl)pyrimidin-5-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-amino-4-(1-methylindol-3-yl)pyrimidin-5-yl]phenyl]ethanone
PubChem CID45269195
Molecular FormulaC21H18N4O
Molecular Weight342.40 g/mol
Exact Mass342.15
IUPAC Name1-[4-[2-amino-4-(1-methylindol-3-yl)pyrimidin-5-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2cnc(N)nc2-c2cn(C)c3ccccc23)cc1
InChIInChI=1S/C21H18N4O/c1-13(26)14-7-9-15(10-8-14)17-11-23-21(22)24-20(17)18-12-25(2)19-6-4-3-5-16(18)19/h3-12H,1-2H3,(H2,22,23,24)
InChIKeyCYHAKLALLTXPRQ-UHFFFAOYSA-N
XLogP4.09
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[2-amino-4-(1-methylindol-3-yl)pyrimidin-5-yl]phenyl]ethanone 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 1-[4-[2-amino-4-(1-methylindol-3-yl)pyrimidin-5-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[2-amino-4-(1-methylindol-3-yl)pyrimidin-5-yl]phenyl]ethanone (CID 45269195) is 1-[4-[2-amino-4-(1-methylindol-3-yl)pyrimidin-5-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[2-amino-4-(1-methylindol-3-yl)pyrimidin-5-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[2-amino-4-(1-methylindol-3-yl)pyrimidin-5-yl]phenyl]ethanone is CC(=O)c1ccc(-c2cnc(N)nc2-c2cn(C)c3ccccc23)cc1.
What is the InChIKey of 1-[4-[2-amino-4-(1-methylindol-3-yl)pyrimidin-5-yl]phenyl]ethanone?
The InChIKey is CYHAKLALLTXPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O/c1-13(26)14-7-9-15(10-8-14)17-11-23-21(22)24-20(17)18-12-25(2)19-6-4-3-5-16(18)19/h3-12H,1-2H3,(H2,22,23,24).
What are the key properties of 1-[4-[2-amino-4-(1-methylindol-3-yl)pyrimidin-5-yl]phenyl]ethanone?
1-[4-[2-amino-4-(1-methylindol-3-yl)pyrimidin-5-yl]phenyl]ethanone has a molecular weight of 342.40 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-amino-4-(1-methylindol-3-yl)pyrimidin-5-yl]phenyl]ethanone is sourced from PubChem (CID 45269195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).