4-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)-5-iodo-6-methylpyrimidine

C13H10ClIN2O — CID 66311652

IUPAC4-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)-5-iodo-6-methylpyrimidine
SMILESCc1nc(-c2ccc3c(c2)CCO3)nc(Cl)c1I
InChIInChI=1S/C13H10ClIN2O/c1-7-11(15)12(14)17-13(16-7)9-2-3-10-8(6-9)4-5-18-10/h2-3,6H,4-5H2,1H3
InChIKeyNBTVTCAAQFCPPN-UHFFFAOYSA-N
MW372.59 g/mol
LogP3.64
Rot. Bonds1

About 4-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)-5-iodo-6-methylpyrimidine

4-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)-5-iodo-6-methylpyrimidine (PubChem CID 66311652) has the molecular formula C13H10ClIN2O and a molecular weight of 372.59 g/mol. Its IUPAC name is 4-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)-5-iodo-6-methylpyrimidine.

Molecular Properties

Compound Name4-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)-5-iodo-6-methylpyrimidine
PubChem CID66311652
Molecular FormulaC13H10ClIN2O
Molecular Weight372.59 g/mol
Exact Mass371.95
IUPAC Name4-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)-5-iodo-6-methylpyrimidine
SMILESCc1nc(-c2ccc3c(c2)CCO3)nc(Cl)c1I
InChIInChI=1S/C13H10ClIN2O/c1-7-11(15)12(14)17-13(16-7)9-2-3-10-8(6-9)4-5-18-10/h2-3,6H,4-5H2,1H3
InChIKeyNBTVTCAAQFCPPN-UHFFFAOYSA-N
XLogP3.64
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.59
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,6-dichloro-2-(2,3-dihydro-1-benzofuran-5-yl)-5-propylpyrimidine
CID 63613502
5-bromo-4-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)-6-propylpyrimidine
CID 66313992
2-(2,3-dihydro-1-benzofuran-5-yl)-6-ethyl-5-iodopyrimidin-4-amine
CID 66295990
4-chloro-6-(2,3-dihydro-1-benzofuran-5-yl)-1,3,5-triazin-2-amine
CID 83241683
4-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)-6-ethylpyrimidine
CID 43804064
7-bromo-4-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)quinazoline
CID 114590488
4-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)pyrimidine-5-carbonitrile
CID 116865195
4-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)-6-propylpyrimidine
CID 43804058
2-chloro-4-(2,3-dihydro-1-benzofuran-5-yl)-6-methylpyrimidine
CID 104544715
[2-(2,3-dihydro-1-benzofuran-5-yl)-6-methylpyrimidin-4-yl]hydrazine
CID 62250356
2-chloro-4-(2,3-dihydro-1-benzofuran-5-yl)-6-pyrrolidin-1-yl-1,3,5-triazine
CID 104544765
[2-(2,3-dihydro-1-benzofuran-5-yl)-6-ethyl-5-methylpyrimidin-4-yl]hydrazine
CID 63560844

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)-5-iodo-6-methylpyrimidine?
The IUPAC name of 4-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)-5-iodo-6-methylpyrimidine (CID 66311652) is 4-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)-5-iodo-6-methylpyrimidine.
What is the SMILES notation for 4-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)-5-iodo-6-methylpyrimidine?
The canonical SMILES for 4-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)-5-iodo-6-methylpyrimidine is Cc1nc(-c2ccc3c(c2)CCO3)nc(Cl)c1I.
What is the InChIKey of 4-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)-5-iodo-6-methylpyrimidine?
The InChIKey is NBTVTCAAQFCPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClIN2O/c1-7-11(15)12(14)17-13(16-7)9-2-3-10-8(6-9)4-5-18-10/h2-3,6H,4-5H2,1H3.
What are the key properties of 4-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)-5-iodo-6-methylpyrimidine?
4-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)-5-iodo-6-methylpyrimidine has a molecular weight of 372.59 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)-5-iodo-6-methylpyrimidine is sourced from PubChem (CID 66311652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).