5-[4-fluoro-6-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-N,N-dimethylpyrimidin-2-amine

C12H11F4N5O — CID 146636427

IUPAC5-[4-fluoro-6-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-N,N-dimethylpyrimidin-2-amine
SMILESCOc1nc(-c2cnc(N(C)C)nc2)nc(F)c1C(F)(F)F
InChIInChI=1S/C12H11F4N5O/c1-21(2)11-17-4-6(5-18-11)9-19-8(13)7(12(14,15)16)10(20-9)22-3/h4-5H,1-3H3
InChIKeyXWQVWDNUKMHWSR-UHFFFAOYSA-N
MW317.25 g/mol
LogP2.17
Rot. Bonds3

About 5-[4-fluoro-6-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-N,N-dimethylpyrimidin-2-amine

5-[4-fluoro-6-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-N,N-dimethylpyrimidin-2-amine (PubChem CID 146636427) has the molecular formula C12H11F4N5O and a molecular weight of 317.25 g/mol. Its IUPAC name is 5-[4-fluoro-6-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-N,N-dimethylpyrimidin-2-amine.

Molecular Properties

Compound Name5-[4-fluoro-6-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-N,N-dimethylpyrimidin-2-amine
PubChem CID146636427
Molecular FormulaC12H11F4N5O
Molecular Weight317.25 g/mol
Exact Mass317.09
IUPAC Name5-[4-fluoro-6-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-N,N-dimethylpyrimidin-2-amine
SMILESCOc1nc(-c2cnc(N(C)C)nc2)nc(F)c1C(F)(F)F
InChIInChI=1S/C12H11F4N5O/c1-21(2)11-17-4-6(5-18-11)9-19-8(13)7(12(14,15)16)10(20-9)22-3/h4-5H,1-3H3
InChIKeyXWQVWDNUKMHWSR-UHFFFAOYSA-N
XLogP2.17
TPSA64.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-fluoro-6-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-N,N-dimethylpyrimidin-2-amine?
The IUPAC name of 5-[4-fluoro-6-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-N,N-dimethylpyrimidin-2-amine (CID 146636427) is 5-[4-fluoro-6-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-N,N-dimethylpyrimidin-2-amine.
What is the SMILES notation for 5-[4-fluoro-6-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-N,N-dimethylpyrimidin-2-amine?
The canonical SMILES for 5-[4-fluoro-6-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-N,N-dimethylpyrimidin-2-amine is COc1nc(-c2cnc(N(C)C)nc2)nc(F)c1C(F)(F)F.
What is the InChIKey of 5-[4-fluoro-6-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-N,N-dimethylpyrimidin-2-amine?
The InChIKey is XWQVWDNUKMHWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4N5O/c1-21(2)11-17-4-6(5-18-11)9-19-8(13)7(12(14,15)16)10(20-9)22-3/h4-5H,1-3H3.
What are the key properties of 5-[4-fluoro-6-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-N,N-dimethylpyrimidin-2-amine?
5-[4-fluoro-6-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-N,N-dimethylpyrimidin-2-amine has a molecular weight of 317.25 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-fluoro-6-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-N,N-dimethylpyrimidin-2-amine is sourced from PubChem (CID 146636427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).