4-chloro-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-6-propylpyrimidine

C17H19ClN2O — CID 64509260

IUPAC4-chloro-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-6-propylpyrimidine
SMILESCCCc1cc(Cl)nc(-c2cccc3c2OC(C)(C)C3)n1
InChIInChI=1S/C17H19ClN2O/c1-4-6-12-9-14(18)20-16(19-12)13-8-5-7-11-10-17(2,3)21-15(11)13/h5,7-9H,4,6,10H2,1-3H3
InChIKeyBNMHGSNEUOSROV-UHFFFAOYSA-N
MW302.81 g/mol
LogP4.46
Rot. Bonds3

About 4-chloro-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-6-propylpyrimidine

4-chloro-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-6-propylpyrimidine (PubChem CID 64509260) has the molecular formula C17H19ClN2O and a molecular weight of 302.81 g/mol. Its IUPAC name is 4-chloro-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-6-propylpyrimidine.

Molecular Properties

Compound Name4-chloro-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-6-propylpyrimidine
PubChem CID64509260
Molecular FormulaC17H19ClN2O
Molecular Weight302.81 g/mol
Exact Mass302.12
IUPAC Name4-chloro-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-6-propylpyrimidine
SMILESCCCc1cc(Cl)nc(-c2cccc3c2OC(C)(C)C3)n1
InChIInChI=1S/C17H19ClN2O/c1-4-6-12-9-14(18)20-16(19-12)13-8-5-7-11-10-17(2,3)21-15(11)13/h5,7-9H,4,6,10H2,1-3H3
InChIKeyBNMHGSNEUOSROV-UHFFFAOYSA-N
XLogP4.46
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-6-propylpyrimidine?
The IUPAC name of 4-chloro-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-6-propylpyrimidine (CID 64509260) is 4-chloro-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-6-propylpyrimidine.
What is the SMILES notation for 4-chloro-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-6-propylpyrimidine?
The canonical SMILES for 4-chloro-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-6-propylpyrimidine is CCCc1cc(Cl)nc(-c2cccc3c2OC(C)(C)C3)n1.
What is the InChIKey of 4-chloro-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-6-propylpyrimidine?
The InChIKey is BNMHGSNEUOSROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O/c1-4-6-12-9-14(18)20-16(19-12)13-8-5-7-11-10-17(2,3)21-15(11)13/h5,7-9H,4,6,10H2,1-3H3.
What are the key properties of 4-chloro-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-6-propylpyrimidine?
4-chloro-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-6-propylpyrimidine has a molecular weight of 302.81 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-6-propylpyrimidine is sourced from PubChem (CID 64509260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).