5-fluoro-2-N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-N,4-N-dimethylpyrimidine-2,4-diamine

C14H21FN4O2 — CID 133268879

IUPAC5-fluoro-2-N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-N,4-N-dimethylpyrimidine-2,4-diamine
SMILESCOC[C@H]1[C@H](Nc2ncc(F)c(N(C)C)n2)[C@H]2CCO[C@H]21
InChIInChI=1S/C14H21FN4O2/c1-19(2)13-10(15)6-16-14(18-13)17-11-8-4-5-21-12(8)9(11)7-20-3/h6,8-9,11-12H,4-5,7H2,1-3H3,(H,16,17,18)/t8-,9+,11-,12-/m1/s1
InChIKeyYASQVSBDHJFQIA-RBLKWDMZSA-N
MW296.35 g/mol
LogP1.14
Rot. Bonds5

About 5-fluoro-2-N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-N,4-N-dimethylpyrimidine-2,4-diamine

5-fluoro-2-N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-N,4-N-dimethylpyrimidine-2,4-diamine (PubChem CID 133268879) has the molecular formula C14H21FN4O2 and a molecular weight of 296.35 g/mol. Its IUPAC name is 5-fluoro-2-N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-N,4-N-dimethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-2-N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-N,4-N-dimethylpyrimidine-2,4-diamine
PubChem CID133268879
Molecular FormulaC14H21FN4O2
Molecular Weight296.35 g/mol
Exact Mass296.16
IUPAC Name5-fluoro-2-N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-N,4-N-dimethylpyrimidine-2,4-diamine
SMILESCOC[C@H]1[C@H](Nc2ncc(F)c(N(C)C)n2)[C@H]2CCO[C@H]21
InChIInChI=1S/C14H21FN4O2/c1-19(2)13-10(15)6-16-14(18-13)17-11-8-4-5-21-12(8)9(11)7-20-3/h6,8-9,11-12H,4-5,7H2,1-3H3,(H,16,17,18)/t8-,9+,11-,12-/m1/s1
InChIKeyYASQVSBDHJFQIA-RBLKWDMZSA-N
XLogP1.14
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-fluoro-2-N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-N,4-N-dimethylpyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-N,4-N-dimethylpyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-2-N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-N,4-N-dimethylpyrimidine-2,4-diamine (CID 133268879) is 5-fluoro-2-N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-N,4-N-dimethylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-2-N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-N,4-N-dimethylpyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-2-N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-N,4-N-dimethylpyrimidine-2,4-diamine is COC[C@H]1[C@H](Nc2ncc(F)c(N(C)C)n2)[C@H]2CCO[C@H]21.
What is the InChIKey of 5-fluoro-2-N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-N,4-N-dimethylpyrimidine-2,4-diamine?
The InChIKey is YASQVSBDHJFQIA-RBLKWDMZSA-N. The full InChI is InChI=1S/C14H21FN4O2/c1-19(2)13-10(15)6-16-14(18-13)17-11-8-4-5-21-12(8)9(11)7-20-3/h6,8-9,11-12H,4-5,7H2,1-3H3,(H,16,17,18)/t8-,9+,11-,12-/m1/s1.
What are the key properties of 5-fluoro-2-N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-N,4-N-dimethylpyrimidine-2,4-diamine?
5-fluoro-2-N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-N,4-N-dimethylpyrimidine-2,4-diamine has a molecular weight of 296.35 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-N,4-N-dimethylpyrimidine-2,4-diamine is sourced from PubChem (CID 133268879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).