6-(3,3-difluoropyrrolidin-1-yl)-4-N-methylpyrimidine-2,4-diamine

C9H13F2N5 — CID 122456402

IUPAC6-(3,3-difluoropyrrolidin-1-yl)-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1cc(N2CCC(F)(F)C2)nc(N)n1
InChIInChI=1S/C9H13F2N5/c1-13-6-4-7(15-8(12)14-6)16-3-2-9(10,11)5-16/h4H,2-3,5H2,1H3,(H3,12,13,14,15)
InChIKeyKXEHJLMUJGQQAO-UHFFFAOYSA-N
MW229.23 g/mol
LogP0.95
Rot. Bonds2

About 6-(3,3-difluoropyrrolidin-1-yl)-4-N-methylpyrimidine-2,4-diamine

6-(3,3-difluoropyrrolidin-1-yl)-4-N-methylpyrimidine-2,4-diamine (PubChem CID 122456402) has the molecular formula C9H13F2N5 and a molecular weight of 229.23 g/mol. Its IUPAC name is 6-(3,3-difluoropyrrolidin-1-yl)-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(3,3-difluoropyrrolidin-1-yl)-4-N-methylpyrimidine-2,4-diamine
PubChem CID122456402
Molecular FormulaC9H13F2N5
Molecular Weight229.23 g/mol
Exact Mass229.11
IUPAC Name6-(3,3-difluoropyrrolidin-1-yl)-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1cc(N2CCC(F)(F)C2)nc(N)n1
InChIInChI=1S/C9H13F2N5/c1-13-6-4-7(15-8(12)14-6)16-3-2-9(10,11)5-16/h4H,2-3,5H2,1H3,(H3,12,13,14,15)
InChIKeyKXEHJLMUJGQQAO-UHFFFAOYSA-N
XLogP0.95
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3,3-difluoropyrrolidin-1-yl)-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 6-(3,3-difluoropyrrolidin-1-yl)-4-N-methylpyrimidine-2,4-diamine (CID 122456402) is 6-(3,3-difluoropyrrolidin-1-yl)-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 6-(3,3-difluoropyrrolidin-1-yl)-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 6-(3,3-difluoropyrrolidin-1-yl)-4-N-methylpyrimidine-2,4-diamine is CNc1cc(N2CCC(F)(F)C2)nc(N)n1.
What is the InChIKey of 6-(3,3-difluoropyrrolidin-1-yl)-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is KXEHJLMUJGQQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N5/c1-13-6-4-7(15-8(12)14-6)16-3-2-9(10,11)5-16/h4H,2-3,5H2,1H3,(H3,12,13,14,15).
What are the key properties of 6-(3,3-difluoropyrrolidin-1-yl)-4-N-methylpyrimidine-2,4-diamine?
6-(3,3-difluoropyrrolidin-1-yl)-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 229.23 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-difluoropyrrolidin-1-yl)-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 122456402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).