5-[[3-[chloro(difluoro)methoxy]phenyl]methyl]pyrimidine-2,4-diamine

C12H11ClF2N4O — CID 579847

IUPAC5-[[3-[chloro(difluoro)methoxy]phenyl]methyl]pyrimidine-2,4-diamine
SMILESNc1ncc(Cc2cccc(OC(F)(F)Cl)c2)c(N)n1
InChIInChI=1S/C12H11ClF2N4O/c13-12(14,15)20-9-3-1-2-7(5-9)4-8-6-18-11(17)19-10(8)16/h1-3,5-6H,4H2,(H4,16,17,18,19)
InChIKeyHBOPAGMMASOZLY-UHFFFAOYSA-N
MW300.70 g/mol
LogP2.40
Rot. Bonds4

About 5-[[3-[chloro(difluoro)methoxy]phenyl]methyl]pyrimidine-2,4-diamine

5-[[3-[chloro(difluoro)methoxy]phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 579847) has the molecular formula C12H11ClF2N4O and a molecular weight of 300.70 g/mol. Its IUPAC name is 5-[[3-[chloro(difluoro)methoxy]phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[3-[chloro(difluoro)methoxy]phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID579847
Molecular FormulaC12H11ClF2N4O
Molecular Weight300.70 g/mol
Exact Mass300.06
IUPAC Name5-[[3-[chloro(difluoro)methoxy]phenyl]methyl]pyrimidine-2,4-diamine
SMILESNc1ncc(Cc2cccc(OC(F)(F)Cl)c2)c(N)n1
InChIInChI=1S/C12H11ClF2N4O/c13-12(14,15)20-9-3-1-2-7(5-9)4-8-6-18-11(17)19-10(8)16/h1-3,5-6H,4H2,(H4,16,17,18,19)
InChIKeyHBOPAGMMASOZLY-UHFFFAOYSA-N
XLogP2.40
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.70
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[chloro(difluoro)methoxy]phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[3-[chloro(difluoro)methoxy]phenyl]methyl]pyrimidine-2,4-diamine (CID 579847) is 5-[[3-[chloro(difluoro)methoxy]phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[3-[chloro(difluoro)methoxy]phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[3-[chloro(difluoro)methoxy]phenyl]methyl]pyrimidine-2,4-diamine is Nc1ncc(Cc2cccc(OC(F)(F)Cl)c2)c(N)n1.
What is the InChIKey of 5-[[3-[chloro(difluoro)methoxy]phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is HBOPAGMMASOZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF2N4O/c13-12(14,15)20-9-3-1-2-7(5-9)4-8-6-18-11(17)19-10(8)16/h1-3,5-6H,4H2,(H4,16,17,18,19).
What are the key properties of 5-[[3-[chloro(difluoro)methoxy]phenyl]methyl]pyrimidine-2,4-diamine?
5-[[3-[chloro(difluoro)methoxy]phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 300.70 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[chloro(difluoro)methoxy]phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 579847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).