5-(5-fluoro-4-methoxy-2-propan-2-ylcyclohexa-1,3-dien-1-yl)oxypyrimidine-2,4-diamine

C14H19FN4O2 — CID 167005109

IUPAC5-(5-fluoro-4-methoxy-2-propan-2-ylcyclohexa-1,3-dien-1-yl)oxypyrimidine-2,4-diamine
SMILESCOC1=CC(C(C)C)=C(Oc2cnc(N)nc2N)CC1F
InChIInChI=1S/C14H19FN4O2/c1-7(2)8-4-11(20-3)9(15)5-10(8)21-12-6-18-14(17)19-13(12)16/h4,6-7,9H,5H2,1-3H3,(H4,16,17,18,19)
InChIKeyCJJDUUMOZGNMFO-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.20
Rot. Bonds4

About 5-(5-fluoro-4-methoxy-2-propan-2-ylcyclohexa-1,3-dien-1-yl)oxypyrimidine-2,4-diamine

5-(5-fluoro-4-methoxy-2-propan-2-ylcyclohexa-1,3-dien-1-yl)oxypyrimidine-2,4-diamine (PubChem CID 167005109) has the molecular formula C14H19FN4O2 and a molecular weight of 294.33 g/mol. Its IUPAC name is 5-(5-fluoro-4-methoxy-2-propan-2-ylcyclohexa-1,3-dien-1-yl)oxypyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(5-fluoro-4-methoxy-2-propan-2-ylcyclohexa-1,3-dien-1-yl)oxypyrimidine-2,4-diamine
PubChem CID167005109
Molecular FormulaC14H19FN4O2
Molecular Weight294.33 g/mol
Exact Mass294.15
IUPAC Name5-(5-fluoro-4-methoxy-2-propan-2-ylcyclohexa-1,3-dien-1-yl)oxypyrimidine-2,4-diamine
SMILESCOC1=CC(C(C)C)=C(Oc2cnc(N)nc2N)CC1F
InChIInChI=1S/C14H19FN4O2/c1-7(2)8-4-11(20-3)9(15)5-10(8)21-12-6-18-14(17)19-13(12)16/h4,6-7,9H,5H2,1-3H3,(H4,16,17,18,19)
InChIKeyCJJDUUMOZGNMFO-UHFFFAOYSA-N
XLogP2.20
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(5-fluoro-4-methoxy-2-propan-2-ylcyclohexa-1,3-dien-1-yl)oxypyrimidine-2,4-diamine?
The IUPAC name of 5-(5-fluoro-4-methoxy-2-propan-2-ylcyclohexa-1,3-dien-1-yl)oxypyrimidine-2,4-diamine (CID 167005109) is 5-(5-fluoro-4-methoxy-2-propan-2-ylcyclohexa-1,3-dien-1-yl)oxypyrimidine-2,4-diamine.
What is the SMILES notation for 5-(5-fluoro-4-methoxy-2-propan-2-ylcyclohexa-1,3-dien-1-yl)oxypyrimidine-2,4-diamine?
The canonical SMILES for 5-(5-fluoro-4-methoxy-2-propan-2-ylcyclohexa-1,3-dien-1-yl)oxypyrimidine-2,4-diamine is COC1=CC(C(C)C)=C(Oc2cnc(N)nc2N)CC1F.
What is the InChIKey of 5-(5-fluoro-4-methoxy-2-propan-2-ylcyclohexa-1,3-dien-1-yl)oxypyrimidine-2,4-diamine?
The InChIKey is CJJDUUMOZGNMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN4O2/c1-7(2)8-4-11(20-3)9(15)5-10(8)21-12-6-18-14(17)19-13(12)16/h4,6-7,9H,5H2,1-3H3,(H4,16,17,18,19).
What are the key properties of 5-(5-fluoro-4-methoxy-2-propan-2-ylcyclohexa-1,3-dien-1-yl)oxypyrimidine-2,4-diamine?
5-(5-fluoro-4-methoxy-2-propan-2-ylcyclohexa-1,3-dien-1-yl)oxypyrimidine-2,4-diamine has a molecular weight of 294.33 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-fluoro-4-methoxy-2-propan-2-ylcyclohexa-1,3-dien-1-yl)oxypyrimidine-2,4-diamine is sourced from PubChem (CID 167005109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).