1-[2-[(3-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]-N-methylmethanamine

C13H13ClFN3 — CID 82806848

IUPAC1-[2-[(3-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]-N-methylmethanamine
SMILESCNCc1ccnc(Cc2cccc(Cl)c2F)n1
InChIInChI=1S/C13H13ClFN3/c1-16-8-10-5-6-17-12(18-10)7-9-3-2-4-11(14)13(9)15/h2-6,16H,7-8H2,1H3
InChIKeyCEAAQBXEOVVXAD-UHFFFAOYSA-N
MW265.72 g/mol
LogP2.58
Rot. Bonds4

About 1-[2-[(3-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]-N-methylmethanamine

1-[2-[(3-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]-N-methylmethanamine (PubChem CID 82806848) has the molecular formula C13H13ClFN3 and a molecular weight of 265.72 g/mol. Its IUPAC name is 1-[2-[(3-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-[(3-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]-N-methylmethanamine
PubChem CID82806848
Molecular FormulaC13H13ClFN3
Molecular Weight265.72 g/mol
Exact Mass265.08
IUPAC Name1-[2-[(3-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]-N-methylmethanamine
SMILESCNCc1ccnc(Cc2cccc(Cl)c2F)n1
InChIInChI=1S/C13H13ClFN3/c1-16-8-10-5-6-17-12(18-10)7-9-3-2-4-11(14)13(9)15/h2-6,16H,7-8H2,1H3
InChIKeyCEAAQBXEOVVXAD-UHFFFAOYSA-N
XLogP2.58
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.72
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[2-[(3-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]-N-methylmethanamine (CID 82806848) is 1-[2-[(3-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-[(3-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[2-[(3-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]-N-methylmethanamine is CNCc1ccnc(Cc2cccc(Cl)c2F)n1.
What is the InChIKey of 1-[2-[(3-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]-N-methylmethanamine?
The InChIKey is CEAAQBXEOVVXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3/c1-16-8-10-5-6-17-12(18-10)7-9-3-2-4-11(14)13(9)15/h2-6,16H,7-8H2,1H3.
What are the key properties of 1-[2-[(3-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]-N-methylmethanamine?
1-[2-[(3-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]-N-methylmethanamine has a molecular weight of 265.72 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]-N-methylmethanamine is sourced from PubChem (CID 82806848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).