5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)-N-[3-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine

C25H21F2N3OS — CID 89444601

IUPAC5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)-N-[3-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine
SMILESCSCc1cccc(Nc2ncc(F)c(-c3ccc(F)cc3OCc3ccccc3)n2)c1
InChIInChI=1S/C25H21F2N3OS/c1-32-16-18-8-5-9-20(12-18)29-25-28-14-22(27)24(30-25)21-11-10-19(26)13-23(21)31-15-17-6-3-2-4-7-17/h2-14H,15-16H2,1H3,(H,28,29,30)
InChIKeyUGWHEUYKZICYPR-UHFFFAOYSA-N
MW449.53 g/mol
LogP6.61
Rot. Bonds8

About 5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)-N-[3-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine

5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)-N-[3-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine (PubChem CID 89444601) has the molecular formula C25H21F2N3OS and a molecular weight of 449.53 g/mol. Its IUPAC name is 5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)-N-[3-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)-N-[3-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine
PubChem CID89444601
Molecular FormulaC25H21F2N3OS
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Name5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)-N-[3-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine
SMILESCSCc1cccc(Nc2ncc(F)c(-c3ccc(F)cc3OCc3ccccc3)n2)c1
InChIInChI=1S/C25H21F2N3OS/c1-32-16-18-8-5-9-20(12-18)29-25-28-14-22(27)24(30-25)21-11-10-19(26)13-23(21)31-15-17-6-3-2-4-7-17/h2-14H,15-16H2,1H3,(H,28,29,30)
InChIKeyUGWHEUYKZICYPR-UHFFFAOYSA-N
XLogP6.61
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)-N-[3-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)-N-[3-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine (CID 89444601) is 5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)-N-[3-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)-N-[3-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)-N-[3-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine is CSCc1cccc(Nc2ncc(F)c(-c3ccc(F)cc3OCc3ccccc3)n2)c1.
What is the InChIKey of 5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)-N-[3-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine?
The InChIKey is UGWHEUYKZICYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3OS/c1-32-16-18-8-5-9-20(12-18)29-25-28-14-22(27)24(30-25)21-11-10-19(26)13-23(21)31-15-17-6-3-2-4-7-17/h2-14H,15-16H2,1H3,(H,28,29,30).
What are the key properties of 5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)-N-[3-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine?
5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)-N-[3-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine has a molecular weight of 449.53 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)-N-[3-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 89444601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).