4-N-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-diamine

C11H10F2N4 — CID 80804456

IUPAC4-N-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-diamine
SMILESNc1nccc(NCc2ccc(F)c(F)c2)n1
InChIInChI=1S/C11H10F2N4/c12-8-2-1-7(5-9(8)13)6-16-10-3-4-15-11(14)17-10/h1-5H,6H2,(H3,14,15,16,17)
InChIKeyIUIITBQJOBXVMO-UHFFFAOYSA-N
MW236.23 g/mol
LogP1.95
Rot. Bonds3

About 4-N-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-diamine

4-N-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 80804456) has the molecular formula C11H10F2N4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 4-N-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-diamine
PubChem CID80804456
Molecular FormulaC11H10F2N4
Molecular Weight236.23 g/mol
Exact Mass236.09
IUPAC Name4-N-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-diamine
SMILESNc1nccc(NCc2ccc(F)c(F)c2)n1
InChIInChI=1S/C11H10F2N4/c12-8-2-1-7(5-9(8)13)6-16-10-3-4-15-11(14)17-10/h1-5H,6H2,(H3,14,15,16,17)
InChIKeyIUIITBQJOBXVMO-UHFFFAOYSA-N
XLogP1.95
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-diamine (CID 80804456) is 4-N-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-diamine is Nc1nccc(NCc2ccc(F)c(F)c2)n1.
What is the InChIKey of 4-N-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is IUIITBQJOBXVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N4/c12-8-2-1-7(5-9(8)13)6-16-10-3-4-15-11(14)17-10/h1-5H,6H2,(H3,14,15,16,17).
What are the key properties of 4-N-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-diamine?
4-N-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 236.23 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 80804456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).