1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-5-methoxy-5,6-dihydro-4H-pyrimidin-2-amine

C22H23FN4O2 — CID 18693354

IUPAC1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-5-methoxy-5,6-dihydro-4H-pyrimidin-2-amine
SMILESCOC1CN=C(N)N(c2cc(C(C)c3ccc(-c4ccccc4)c(F)c3)no2)C1
InChIInChI=1S/C22H23FN4O2/c1-14(16-8-9-18(19(23)10-16)15-6-4-3-5-7-15)20-11-21(29-26-20)27-13-17(28-2)12-25-22(27)24/h3-11,14,17H,12-13H2,1-2H3,(H2,24,25)
InChIKeyTXXPYGNQNNRXLM-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.78
Rot. Bonds5

About 1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-5-methoxy-5,6-dihydro-4H-pyrimidin-2-amine

1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-5-methoxy-5,6-dihydro-4H-pyrimidin-2-amine (PubChem CID 18693354) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is 1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-5-methoxy-5,6-dihydro-4H-pyrimidin-2-amine.

Molecular Properties

Compound Name1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-5-methoxy-5,6-dihydro-4H-pyrimidin-2-amine
PubChem CID18693354
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-5-methoxy-5,6-dihydro-4H-pyrimidin-2-amine
SMILESCOC1CN=C(N)N(c2cc(C(C)c3ccc(-c4ccccc4)c(F)c3)no2)C1
InChIInChI=1S/C22H23FN4O2/c1-14(16-8-9-18(19(23)10-16)15-6-4-3-5-7-15)20-11-21(29-26-20)27-13-17(28-2)12-25-22(27)24/h3-11,14,17H,12-13H2,1-2H3,(H2,24,25)
InChIKeyTXXPYGNQNNRXLM-UHFFFAOYSA-N
XLogP3.78
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-5-methoxy-5,6-dihydro-4H-pyrimidin-2-amine?
The IUPAC name of 1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-5-methoxy-5,6-dihydro-4H-pyrimidin-2-amine (CID 18693354) is 1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-5-methoxy-5,6-dihydro-4H-pyrimidin-2-amine.
What is the SMILES notation for 1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-5-methoxy-5,6-dihydro-4H-pyrimidin-2-amine?
The canonical SMILES for 1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-5-methoxy-5,6-dihydro-4H-pyrimidin-2-amine is COC1CN=C(N)N(c2cc(C(C)c3ccc(-c4ccccc4)c(F)c3)no2)C1.
What is the InChIKey of 1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-5-methoxy-5,6-dihydro-4H-pyrimidin-2-amine?
The InChIKey is TXXPYGNQNNRXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2/c1-14(16-8-9-18(19(23)10-16)15-6-4-3-5-7-15)20-11-21(29-26-20)27-13-17(28-2)12-25-22(27)24/h3-11,14,17H,12-13H2,1-2H3,(H2,24,25).
What are the key properties of 1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-5-methoxy-5,6-dihydro-4H-pyrimidin-2-amine?
1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-5-methoxy-5,6-dihydro-4H-pyrimidin-2-amine has a molecular weight of 394.45 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-5-methoxy-5,6-dihydro-4H-pyrimidin-2-amine is sourced from PubChem (CID 18693354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).