1-[2-[(3,5-difluorophenyl)methyl]pyrimidin-5-yl]-N-methylmethanamine

C13H13F2N3 — CID 62756211

IUPAC1-[2-[(3,5-difluorophenyl)methyl]pyrimidin-5-yl]-N-methylmethanamine
SMILESCNCc1cnc(Cc2cc(F)cc(F)c2)nc1
InChIInChI=1S/C13H13F2N3/c1-16-6-10-7-17-13(18-8-10)4-9-2-11(14)5-12(15)3-9/h2-3,5,7-8,16H,4,6H2,1H3
InChIKeyNXSHFAVSSBRYCR-UHFFFAOYSA-N
MW249.26 g/mol
LogP2.07
Rot. Bonds4

About 1-[2-[(3,5-difluorophenyl)methyl]pyrimidin-5-yl]-N-methylmethanamine

1-[2-[(3,5-difluorophenyl)methyl]pyrimidin-5-yl]-N-methylmethanamine (PubChem CID 62756211) has the molecular formula C13H13F2N3 and a molecular weight of 249.26 g/mol. Its IUPAC name is 1-[2-[(3,5-difluorophenyl)methyl]pyrimidin-5-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-[(3,5-difluorophenyl)methyl]pyrimidin-5-yl]-N-methylmethanamine
PubChem CID62756211
Molecular FormulaC13H13F2N3
Molecular Weight249.26 g/mol
Exact Mass249.11
IUPAC Name1-[2-[(3,5-difluorophenyl)methyl]pyrimidin-5-yl]-N-methylmethanamine
SMILESCNCc1cnc(Cc2cc(F)cc(F)c2)nc1
InChIInChI=1S/C13H13F2N3/c1-16-6-10-7-17-13(18-8-10)4-9-2-11(14)5-12(15)3-9/h2-3,5,7-8,16H,4,6H2,1H3
InChIKeyNXSHFAVSSBRYCR-UHFFFAOYSA-N
XLogP2.07
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3,5-difluorophenyl)methyl]pyrimidin-5-yl]-N-methylmethanamine?
The IUPAC name of 1-[2-[(3,5-difluorophenyl)methyl]pyrimidin-5-yl]-N-methylmethanamine (CID 62756211) is 1-[2-[(3,5-difluorophenyl)methyl]pyrimidin-5-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-[(3,5-difluorophenyl)methyl]pyrimidin-5-yl]-N-methylmethanamine?
The canonical SMILES for 1-[2-[(3,5-difluorophenyl)methyl]pyrimidin-5-yl]-N-methylmethanamine is CNCc1cnc(Cc2cc(F)cc(F)c2)nc1.
What is the InChIKey of 1-[2-[(3,5-difluorophenyl)methyl]pyrimidin-5-yl]-N-methylmethanamine?
The InChIKey is NXSHFAVSSBRYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3/c1-16-6-10-7-17-13(18-8-10)4-9-2-11(14)5-12(15)3-9/h2-3,5,7-8,16H,4,6H2,1H3.
What are the key properties of 1-[2-[(3,5-difluorophenyl)methyl]pyrimidin-5-yl]-N-methylmethanamine?
1-[2-[(3,5-difluorophenyl)methyl]pyrimidin-5-yl]-N-methylmethanamine has a molecular weight of 249.26 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3,5-difluorophenyl)methyl]pyrimidin-5-yl]-N-methylmethanamine is sourced from PubChem (CID 62756211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).