N-[[5-(4-chloro-2-fluorophenyl)furan-2-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine

C18H17ClFN3O — CID 46993591

IUPACN-[[5-(4-chloro-2-fluorophenyl)furan-2-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine
SMILESCC(c1ccncn1)N(C)Cc1ccc(-c2ccc(Cl)cc2F)o1
InChIInChI=1S/C18H17ClFN3O/c1-12(17-7-8-21-11-22-17)23(2)10-14-4-6-18(24-14)15-5-3-13(19)9-16(15)20/h3-9,11-12H,10H2,1-2H3
InChIKeyYMWVZEJSFVKDRI-UHFFFAOYSA-N
MW345.81 g/mol
LogP4.72
Rot. Bonds5

About N-[[5-(4-chloro-2-fluorophenyl)furan-2-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine

N-[[5-(4-chloro-2-fluorophenyl)furan-2-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine (PubChem CID 46993591) has the molecular formula C18H17ClFN3O and a molecular weight of 345.81 g/mol. Its IUPAC name is N-[[5-(4-chloro-2-fluorophenyl)furan-2-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine.

Molecular Properties

Compound NameN-[[5-(4-chloro-2-fluorophenyl)furan-2-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine
PubChem CID46993591
Molecular FormulaC18H17ClFN3O
Molecular Weight345.81 g/mol
Exact Mass345.10
IUPAC NameN-[[5-(4-chloro-2-fluorophenyl)furan-2-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine
SMILESCC(c1ccncn1)N(C)Cc1ccc(-c2ccc(Cl)cc2F)o1
InChIInChI=1S/C18H17ClFN3O/c1-12(17-7-8-21-11-22-17)23(2)10-14-4-6-18(24-14)15-5-3-13(19)9-16(15)20/h3-9,11-12H,10H2,1-2H3
InChIKeyYMWVZEJSFVKDRI-UHFFFAOYSA-N
XLogP4.72
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chloro-2-fluorophenyl)furan-2-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine?
The IUPAC name of N-[[5-(4-chloro-2-fluorophenyl)furan-2-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine (CID 46993591) is N-[[5-(4-chloro-2-fluorophenyl)furan-2-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine.
What is the SMILES notation for N-[[5-(4-chloro-2-fluorophenyl)furan-2-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine?
The canonical SMILES for N-[[5-(4-chloro-2-fluorophenyl)furan-2-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine is CC(c1ccncn1)N(C)Cc1ccc(-c2ccc(Cl)cc2F)o1.
What is the InChIKey of N-[[5-(4-chloro-2-fluorophenyl)furan-2-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine?
The InChIKey is YMWVZEJSFVKDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O/c1-12(17-7-8-21-11-22-17)23(2)10-14-4-6-18(24-14)15-5-3-13(19)9-16(15)20/h3-9,11-12H,10H2,1-2H3.
What are the key properties of N-[[5-(4-chloro-2-fluorophenyl)furan-2-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine?
N-[[5-(4-chloro-2-fluorophenyl)furan-2-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine has a molecular weight of 345.81 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chloro-2-fluorophenyl)furan-2-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine is sourced from PubChem (CID 46993591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).