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

C22H20ClN3O2 — CID 70977629

IUPAC2-chloro-5-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenol
SMILESCc1nc(NC(C)c2ccc(Cl)c(O)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C22H20ClN3O2/c1-12-11-28-21-7-5-16(8-17(12)21)19-10-22(26-14(3)25-19)24-13(2)15-4-6-18(23)20(27)9-15/h4-11,13,27H,1-3H3,(H,24,25,26)
InChIKeyVIUDSHCFNIXSLH-UHFFFAOYSA-N
MW393.87 g/mol
LogP6.04
Rot. Bonds4

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

2-chloro-5-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenol (PubChem CID 70977629) has the molecular formula C22H20ClN3O2 and a molecular weight of 393.87 g/mol. Its IUPAC name is 2-chloro-5-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name2-chloro-5-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenol
PubChem CID70977629
Molecular FormulaC22H20ClN3O2
Molecular Weight393.87 g/mol
Exact Mass393.12
IUPAC Name2-chloro-5-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenol
SMILESCc1nc(NC(C)c2ccc(Cl)c(O)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C22H20ClN3O2/c1-12-11-28-21-7-5-16(8-17(12)21)19-10-22(26-14(3)25-19)24-13(2)15-4-6-18(23)20(27)9-15/h4-11,13,27H,1-3H3,(H,24,25,26)
InChIKeyVIUDSHCFNIXSLH-UHFFFAOYSA-N
XLogP6.04
TPSA71.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.87
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenol?
The IUPAC name of 2-chloro-5-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenol (CID 70977629) is 2-chloro-5-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenol.
What is the SMILES notation for 2-chloro-5-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenol?
The canonical SMILES for 2-chloro-5-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenol is Cc1nc(NC(C)c2ccc(Cl)c(O)c2)cc(-c2ccc3occ(C)c3c2)n1.
What is the InChIKey of 2-chloro-5-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenol?
The InChIKey is VIUDSHCFNIXSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2/c1-12-11-28-21-7-5-16(8-17(12)21)19-10-22(26-14(3)25-19)24-13(2)15-4-6-18(23)20(27)9-15/h4-11,13,27H,1-3H3,(H,24,25,26).
What are the key properties of 2-chloro-5-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenol?
2-chloro-5-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenol has a molecular weight of 393.87 g/mol, XLogP of 6.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenol is sourced from PubChem (CID 70977629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).