5-[2-fluoro-4-[2-(3-methoxypropylsulfonyl)-3-pyridinyl]phenyl]pyrimidin-2-amine

C19H19FN4O3S — CID 90312635

IUPAC5-[2-fluoro-4-[2-(3-methoxypropylsulfonyl)-3-pyridinyl]phenyl]pyrimidin-2-amine
SMILESCOCCCS(=O)(=O)c1ncccc1-c1ccc(-c2cnc(N)nc2)c(F)c1
InChIInChI=1S/C19H19FN4O3S/c1-27-8-3-9-28(25,26)18-16(4-2-7-22-18)13-5-6-15(17(20)10-13)14-11-23-19(21)24-12-14/h2,4-7,10-12H,3,8-9H2,1H3,(H2,21,23,24)
InChIKeyMWOOTSIOLJVIGK-UHFFFAOYSA-N
MW402.45 g/mol
LogP2.74
Rot. Bonds7

About 5-[2-fluoro-4-[2-(3-methoxypropylsulfonyl)-3-pyridinyl]phenyl]pyrimidin-2-amine

5-[2-fluoro-4-[2-(3-methoxypropylsulfonyl)-3-pyridinyl]phenyl]pyrimidin-2-amine (PubChem CID 90312635) has the molecular formula C19H19FN4O3S and a molecular weight of 402.45 g/mol. Its IUPAC name is 5-[2-fluoro-4-[2-(3-methoxypropylsulfonyl)-3-pyridinyl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-fluoro-4-[2-(3-methoxypropylsulfonyl)-3-pyridinyl]phenyl]pyrimidin-2-amine
PubChem CID90312635
Molecular FormulaC19H19FN4O3S
Molecular Weight402.45 g/mol
Exact Mass402.12
IUPAC Name5-[2-fluoro-4-[2-(3-methoxypropylsulfonyl)-3-pyridinyl]phenyl]pyrimidin-2-amine
SMILESCOCCCS(=O)(=O)c1ncccc1-c1ccc(-c2cnc(N)nc2)c(F)c1
InChIInChI=1S/C19H19FN4O3S/c1-27-8-3-9-28(25,26)18-16(4-2-7-22-18)13-5-6-15(17(20)10-13)14-11-23-19(21)24-12-14/h2,4-7,10-12H,3,8-9H2,1H3,(H2,21,23,24)
InChIKeyMWOOTSIOLJVIGK-UHFFFAOYSA-N
XLogP2.74
TPSA108.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-[2-(3-methoxypropylsulfonyl)-3-pyridinyl]phenyl]pyrimidin-2-amine?
The IUPAC name of 5-[2-fluoro-4-[2-(3-methoxypropylsulfonyl)-3-pyridinyl]phenyl]pyrimidin-2-amine (CID 90312635) is 5-[2-fluoro-4-[2-(3-methoxypropylsulfonyl)-3-pyridinyl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[2-fluoro-4-[2-(3-methoxypropylsulfonyl)-3-pyridinyl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-[2-fluoro-4-[2-(3-methoxypropylsulfonyl)-3-pyridinyl]phenyl]pyrimidin-2-amine is COCCCS(=O)(=O)c1ncccc1-c1ccc(-c2cnc(N)nc2)c(F)c1.
What is the InChIKey of 5-[2-fluoro-4-[2-(3-methoxypropylsulfonyl)-3-pyridinyl]phenyl]pyrimidin-2-amine?
The InChIKey is MWOOTSIOLJVIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O3S/c1-27-8-3-9-28(25,26)18-16(4-2-7-22-18)13-5-6-15(17(20)10-13)14-11-23-19(21)24-12-14/h2,4-7,10-12H,3,8-9H2,1H3,(H2,21,23,24).
What are the key properties of 5-[2-fluoro-4-[2-(3-methoxypropylsulfonyl)-3-pyridinyl]phenyl]pyrimidin-2-amine?
5-[2-fluoro-4-[2-(3-methoxypropylsulfonyl)-3-pyridinyl]phenyl]pyrimidin-2-amine has a molecular weight of 402.45 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-[2-(3-methoxypropylsulfonyl)-3-pyridinyl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 90312635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).