4-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenol

C22H21N3O2 — CID 146486416

IUPAC4-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenol
SMILESCc1nc(NC(C)c2ccc(O)cc2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C22H21N3O2/c1-13-12-27-21-9-6-17(10-19(13)21)20-11-22(25-15(3)24-20)23-14(2)16-4-7-18(26)8-5-16/h4-12,14,26H,1-3H3,(H,23,24,25)
InChIKeyXOSZPTLZUBJWLX-UHFFFAOYSA-N
MW359.43 g/mol
LogP5.39
Rot. Bonds4

About 4-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenol

4-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenol (PubChem CID 146486416) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 4-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenol
PubChem CID146486416
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name4-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenol
SMILESCc1nc(NC(C)c2ccc(O)cc2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C22H21N3O2/c1-13-12-27-21-9-6-17(10-19(13)21)20-11-22(25-15(3)24-20)23-14(2)16-4-7-18(26)8-5-16/h4-12,14,26H,1-3H3,(H,23,24,25)
InChIKeyXOSZPTLZUBJWLX-UHFFFAOYSA-N
XLogP5.39
TPSA71.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.43
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenol with MolForge

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Related Compounds

2-Fluoro-5-{2-methoxy-6-[2-(4-methoxy-phenyl)-ethylamino]-pyrimidin-4-yl}-benzoic acid
CID 11696919
6-(furan-3-yl)-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine
CID 3234739
2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrimidin-4-amine
CID 11697378
6-(2,3-dihydro-1-benzofuran-5-yl)-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
CID 11717787
(S)-N-ethyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)benzofuran-5-carboxamide
CID 46886478
1-[3-[2-Methoxy-6-[[2-(4-methoxyphenyl)ethyl]amino]-4-pyrimidinyl]phenyl]ethanone
CID 53321839
6-(furan-2-yl)-N-(3-methylbenzyl)quinazolin-4-amine
CID 45485144
6-(1-Benzofuran-5-yl)pyrimidine-4-carboxylic acid
CID 82388114
4-[[[4-(1-Benzofuran-2-yl)-6-(benzylamino)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide
CID 101910775
4-(1-benzofuran-5-yl)-6-N-methylpyridine-2,6-diamine
CID 166629363
6-(1-Benzofuran-5-yl)pyrimidine-2,4-diamine
CID 166632285
4-(1-benzofuran-5-yl)-6-N-(3-methoxypropyl)pyridine-2,6-diamine
CID 166634302

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenol?
The IUPAC name of 4-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenol (CID 146486416) is 4-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenol is Cc1nc(NC(C)c2ccc(O)cc2)cc(-c2ccc3occ(C)c3c2)n1.
What is the InChIKey of 4-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenol?
The InChIKey is XOSZPTLZUBJWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-13-12-27-21-9-6-17(10-19(13)21)20-11-22(25-15(3)24-20)23-14(2)16-4-7-18(26)8-5-16/h4-12,14,26H,1-3H3,(H,23,24,25).
What are the key properties of 4-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenol?
4-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenol has a molecular weight of 359.43 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenol is sourced from PubChem (CID 146486416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).