2-N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine

C14H15FN4O — CID 97194936

IUPAC2-N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine
SMILESCN(C)c1nc(N[C@H]2COc3ccccc32)ncc1F
InChIInChI=1S/C14H15FN4O/c1-19(2)13-10(15)7-16-14(18-13)17-11-8-20-12-6-4-3-5-9(11)12/h3-7,11H,8H2,1-2H3,(H,16,17,18)/t11-/m0/s1
InChIKeyOJNBGSTYWVEVDU-NSHDSACASA-N
MW274.30 g/mol
LogP2.23
Rot. Bonds3

About 2-N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine

2-N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine (PubChem CID 97194936) has the molecular formula C14H15FN4O and a molecular weight of 274.30 g/mol. Its IUPAC name is 2-N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine
PubChem CID97194936
Molecular FormulaC14H15FN4O
Molecular Weight274.30 g/mol
Exact Mass274.12
IUPAC Name2-N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine
SMILESCN(C)c1nc(N[C@H]2COc3ccccc32)ncc1F
InChIInChI=1S/C14H15FN4O/c1-19(2)13-10(15)7-16-14(18-13)17-11-8-20-12-6-4-3-5-9(11)12/h3-7,11H,8H2,1-2H3,(H,16,17,18)/t11-/m0/s1
InChIKeyOJNBGSTYWVEVDU-NSHDSACASA-N
XLogP2.23
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine (CID 97194936) is 2-N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine is CN(C)c1nc(N[C@H]2COc3ccccc32)ncc1F.
What is the InChIKey of 2-N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine?
The InChIKey is OJNBGSTYWVEVDU-NSHDSACASA-N. The full InChI is InChI=1S/C14H15FN4O/c1-19(2)13-10(15)7-16-14(18-13)17-11-8-20-12-6-4-3-5-9(11)12/h3-7,11H,8H2,1-2H3,(H,16,17,18)/t11-/m0/s1.
What are the key properties of 2-N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine?
2-N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine has a molecular weight of 274.30 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine is sourced from PubChem (CID 97194936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).