4-(2,2-difluoroethoxy)-N-(1,5-dimethylpyrazol-4-yl)-5-(methyliminomethyl)pyrimidin-2-amine

C13H16F2N6O — CID 123704475

IUPAC4-(2,2-difluoroethoxy)-N-(1,5-dimethylpyrazol-4-yl)-5-(methyliminomethyl)pyrimidin-2-amine
SMILESC/N=C/c1cnc(Nc2cnn(C)c2C)nc1OCC(F)F
InChIInChI=1S/C13H16F2N6O/c1-8-10(6-18-21(8)3)19-13-17-5-9(4-16-2)12(20-13)22-7-11(14)15/h4-6,11H,7H2,1-3H3,(H,17,19,20)/b16-4+
InChIKeyQSVAENBDHNTZOC-AYSLTRBKSA-N
MW310.31 g/mol
LogP1.95
Rot. Bonds6

About 4-(2,2-difluoroethoxy)-N-(1,5-dimethylpyrazol-4-yl)-5-(methyliminomethyl)pyrimidin-2-amine

4-(2,2-difluoroethoxy)-N-(1,5-dimethylpyrazol-4-yl)-5-(methyliminomethyl)pyrimidin-2-amine (PubChem CID 123704475) has the molecular formula C13H16F2N6O and a molecular weight of 310.31 g/mol. Its IUPAC name is 4-(2,2-difluoroethoxy)-N-(1,5-dimethylpyrazol-4-yl)-5-(methyliminomethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(2,2-difluoroethoxy)-N-(1,5-dimethylpyrazol-4-yl)-5-(methyliminomethyl)pyrimidin-2-amine
PubChem CID123704475
Molecular FormulaC13H16F2N6O
Molecular Weight310.31 g/mol
Exact Mass310.14
IUPAC Name4-(2,2-difluoroethoxy)-N-(1,5-dimethylpyrazol-4-yl)-5-(methyliminomethyl)pyrimidin-2-amine
SMILESC/N=C/c1cnc(Nc2cnn(C)c2C)nc1OCC(F)F
InChIInChI=1S/C13H16F2N6O/c1-8-10(6-18-21(8)3)19-13-17-5-9(4-16-2)12(20-13)22-7-11(14)15/h4-6,11H,7H2,1-3H3,(H,17,19,20)/b16-4+
InChIKeyQSVAENBDHNTZOC-AYSLTRBKSA-N
XLogP1.95
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethoxy)-N-(1,5-dimethylpyrazol-4-yl)-5-(methyliminomethyl)pyrimidin-2-amine?
The IUPAC name of 4-(2,2-difluoroethoxy)-N-(1,5-dimethylpyrazol-4-yl)-5-(methyliminomethyl)pyrimidin-2-amine (CID 123704475) is 4-(2,2-difluoroethoxy)-N-(1,5-dimethylpyrazol-4-yl)-5-(methyliminomethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(2,2-difluoroethoxy)-N-(1,5-dimethylpyrazol-4-yl)-5-(methyliminomethyl)pyrimidin-2-amine?
The canonical SMILES for 4-(2,2-difluoroethoxy)-N-(1,5-dimethylpyrazol-4-yl)-5-(methyliminomethyl)pyrimidin-2-amine is C/N=C/c1cnc(Nc2cnn(C)c2C)nc1OCC(F)F.
What is the InChIKey of 4-(2,2-difluoroethoxy)-N-(1,5-dimethylpyrazol-4-yl)-5-(methyliminomethyl)pyrimidin-2-amine?
The InChIKey is QSVAENBDHNTZOC-AYSLTRBKSA-N. The full InChI is InChI=1S/C13H16F2N6O/c1-8-10(6-18-21(8)3)19-13-17-5-9(4-16-2)12(20-13)22-7-11(14)15/h4-6,11H,7H2,1-3H3,(H,17,19,20)/b16-4+.
What are the key properties of 4-(2,2-difluoroethoxy)-N-(1,5-dimethylpyrazol-4-yl)-5-(methyliminomethyl)pyrimidin-2-amine?
4-(2,2-difluoroethoxy)-N-(1,5-dimethylpyrazol-4-yl)-5-(methyliminomethyl)pyrimidin-2-amine has a molecular weight of 310.31 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethoxy)-N-(1,5-dimethylpyrazol-4-yl)-5-(methyliminomethyl)pyrimidin-2-amine is sourced from PubChem (CID 123704475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).