5-iodo-2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-methylpyrimidin-4-amine

C15H16IN3O2 — CID 115349615

IUPAC5-iodo-2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-methylpyrimidin-4-amine
SMILESCNc1nc(-c2cc3c(cc2OC)CC(C)O3)ncc1I
InChIInChI=1S/C15H16IN3O2/c1-8-4-9-5-13(20-3)10(6-12(9)21-8)14-18-7-11(16)15(17-2)19-14/h5-8H,4H2,1-3H3,(H,17,18,19)
InChIKeyNHMWRHVFDYYWDL-UHFFFAOYSA-N
MW397.22 g/mol
LogP3.12
Rot. Bonds3

About 5-iodo-2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-methylpyrimidin-4-amine

5-iodo-2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-methylpyrimidin-4-amine (PubChem CID 115349615) has the molecular formula C15H16IN3O2 and a molecular weight of 397.22 g/mol. Its IUPAC name is 5-iodo-2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name5-iodo-2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-methylpyrimidin-4-amine
PubChem CID115349615
Molecular FormulaC15H16IN3O2
Molecular Weight397.22 g/mol
Exact Mass397.03
IUPAC Name5-iodo-2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-methylpyrimidin-4-amine
SMILESCNc1nc(-c2cc3c(cc2OC)CC(C)O3)ncc1I
InChIInChI=1S/C15H16IN3O2/c1-8-4-9-5-13(20-3)10(6-12(9)21-8)14-18-7-11(16)15(17-2)19-14/h5-8H,4H2,1-3H3,(H,17,18,19)
InChIKeyNHMWRHVFDYYWDL-UHFFFAOYSA-N
XLogP3.12
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.22
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)pyrimidin-5-amine
CID 115349486
4,6-dichloro-2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-5-methylpyrimidine
CID 115349516
3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,2,4-thiadiazol-5-amine
CID 113291877
methyl 2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,3-thiazole-5-carboxylate
CID 115349493
1-[2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,3-thiazol-4-yl]-N-methylethanamine
CID 115349548
2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-5-iodo-1H-pyrimidin-6-one
CID 66313740
2-ethyl-5-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-methylimidazol-4-amine
CID 115349587
5-fluoro-2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-4-methyl-1H-pyrimidin-6-one
CID 136965461
5-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-methylimidazol-4-amine
CID 115349578
2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,3-thiazole-4-carboxylic acid
CID 115349479
4-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1H-pyrrole-3-carboxylic acid
CID 115349494
[3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,2-oxazol-5-yl]methanol
CID 115349668

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-methylpyrimidin-4-amine?
The IUPAC name of 5-iodo-2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-methylpyrimidin-4-amine (CID 115349615) is 5-iodo-2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-methylpyrimidin-4-amine.
What is the SMILES notation for 5-iodo-2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-methylpyrimidin-4-amine?
The canonical SMILES for 5-iodo-2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-methylpyrimidin-4-amine is CNc1nc(-c2cc3c(cc2OC)CC(C)O3)ncc1I.
What is the InChIKey of 5-iodo-2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-methylpyrimidin-4-amine?
The InChIKey is NHMWRHVFDYYWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16IN3O2/c1-8-4-9-5-13(20-3)10(6-12(9)21-8)14-18-7-11(16)15(17-2)19-14/h5-8H,4H2,1-3H3,(H,17,18,19).
What are the key properties of 5-iodo-2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-methylpyrimidin-4-amine?
5-iodo-2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-methylpyrimidin-4-amine has a molecular weight of 397.22 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-methylpyrimidin-4-amine is sourced from PubChem (CID 115349615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).