4-N-[2-(2-fluorophenoxy)ethyl]-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine

C16H19FN4O2 — CID 126424254

IUPAC4-N-[2-(2-fluorophenoxy)ethyl]-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine
SMILESNc1nc(NCCOc2ccccc2F)cc([C@@H]2CCOC2)n1
InChIInChI=1S/C16H19FN4O2/c17-12-3-1-2-4-14(12)23-8-6-19-15-9-13(20-16(18)21-15)11-5-7-22-10-11/h1-4,9,11H,5-8,10H2,(H3,18,19,20,21)/t11-/m1/s1
InChIKeyGEOHFOGUEAVGKR-LLVKDONJSA-N
MW318.35 g/mol
LogP2.19
Rot. Bonds6

About 4-N-[2-(2-fluorophenoxy)ethyl]-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine

4-N-[2-(2-fluorophenoxy)ethyl]-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine (PubChem CID 126424254) has the molecular formula C16H19FN4O2 and a molecular weight of 318.35 g/mol. Its IUPAC name is 4-N-[2-(2-fluorophenoxy)ethyl]-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-(2-fluorophenoxy)ethyl]-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine
PubChem CID126424254
Molecular FormulaC16H19FN4O2
Molecular Weight318.35 g/mol
Exact Mass318.15
IUPAC Name4-N-[2-(2-fluorophenoxy)ethyl]-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine
SMILESNc1nc(NCCOc2ccccc2F)cc([C@@H]2CCOC2)n1
InChIInChI=1S/C16H19FN4O2/c17-12-3-1-2-4-14(12)23-8-6-19-15-9-13(20-16(18)21-15)11-5-7-22-10-11/h1-4,9,11H,5-8,10H2,(H3,18,19,20,21)/t11-/m1/s1
InChIKeyGEOHFOGUEAVGKR-LLVKDONJSA-N
XLogP2.19
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(2-fluorophenoxy)ethyl]-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[2-(2-fluorophenoxy)ethyl]-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine (CID 126424254) is 4-N-[2-(2-fluorophenoxy)ethyl]-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[2-(2-fluorophenoxy)ethyl]-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[2-(2-fluorophenoxy)ethyl]-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine is Nc1nc(NCCOc2ccccc2F)cc([C@@H]2CCOC2)n1.
What is the InChIKey of 4-N-[2-(2-fluorophenoxy)ethyl]-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine?
The InChIKey is GEOHFOGUEAVGKR-LLVKDONJSA-N. The full InChI is InChI=1S/C16H19FN4O2/c17-12-3-1-2-4-14(12)23-8-6-19-15-9-13(20-16(18)21-15)11-5-7-22-10-11/h1-4,9,11H,5-8,10H2,(H3,18,19,20,21)/t11-/m1/s1.
What are the key properties of 4-N-[2-(2-fluorophenoxy)ethyl]-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine?
4-N-[2-(2-fluorophenoxy)ethyl]-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine has a molecular weight of 318.35 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(2-fluorophenoxy)ethyl]-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 126424254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).