4-(3,4-dihydro-2H-chromen-8-yl)-5-fluoro-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine

C21H21FN4O2S — CID 89444281

IUPAC4-(3,4-dihydro-2H-chromen-8-yl)-5-fluoro-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine
SMILES[H]N=S(C)(=O)Cc1cccc(Nc2ncc(F)c(-c3cccc4c3OCCC4)n2)c1
InChIInChI=1S/C21H21FN4O2S/c1-29(23,27)13-14-5-2-8-16(11-14)25-21-24-12-18(22)19(26-21)17-9-3-6-15-7-4-10-28-20(15)17/h2-3,5-6,8-9,11-12,23H,4,7,10,13H2,1H3,(H,24,25,26)
InChIKeyCJEPQTSCKKXACU-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.53
Rot. Bonds5

About 4-(3,4-dihydro-2H-chromen-8-yl)-5-fluoro-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine

4-(3,4-dihydro-2H-chromen-8-yl)-5-fluoro-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine (PubChem CID 89444281) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-chromen-8-yl)-5-fluoro-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-chromen-8-yl)-5-fluoro-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine
PubChem CID89444281
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC Name4-(3,4-dihydro-2H-chromen-8-yl)-5-fluoro-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine
SMILES[H]N=S(C)(=O)Cc1cccc(Nc2ncc(F)c(-c3cccc4c3OCCC4)n2)c1
InChIInChI=1S/C21H21FN4O2S/c1-29(23,27)13-14-5-2-8-16(11-14)25-21-24-12-18(22)19(26-21)17-9-3-6-15-7-4-10-28-20(15)17/h2-3,5-6,8-9,11-12,23H,4,7,10,13H2,1H3,(H,24,25,26)
InChIKeyCJEPQTSCKKXACU-UHFFFAOYSA-N
XLogP4.53
TPSA87.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-chromen-8-yl)-5-fluoro-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(3,4-dihydro-2H-chromen-8-yl)-5-fluoro-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine (CID 89444281) is 4-(3,4-dihydro-2H-chromen-8-yl)-5-fluoro-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(3,4-dihydro-2H-chromen-8-yl)-5-fluoro-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(3,4-dihydro-2H-chromen-8-yl)-5-fluoro-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine is [H]N=S(C)(=O)Cc1cccc(Nc2ncc(F)c(-c3cccc4c3OCCC4)n2)c1.
What is the InChIKey of 4-(3,4-dihydro-2H-chromen-8-yl)-5-fluoro-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine?
The InChIKey is CJEPQTSCKKXACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c1-29(23,27)13-14-5-2-8-16(11-14)25-21-24-12-18(22)19(26-21)17-9-3-6-15-7-4-10-28-20(15)17/h2-3,5-6,8-9,11-12,23H,4,7,10,13H2,1H3,(H,24,25,26).
What are the key properties of 4-(3,4-dihydro-2H-chromen-8-yl)-5-fluoro-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine?
4-(3,4-dihydro-2H-chromen-8-yl)-5-fluoro-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine has a molecular weight of 412.49 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-chromen-8-yl)-5-fluoro-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 89444281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).