6-(4-fluoro-2-methoxyphenyl)-N-[4-[(methylsulfonimidoyl)methyl]-2-pyridinyl]pyrimidin-4-amine

C18H18FN5O2S — CID 74767656

IUPAC6-(4-fluoro-2-methoxyphenyl)-N-[4-[(methylsulfonimidoyl)methyl]-2-pyridinyl]pyrimidin-4-amine
SMILES[H]N=S(C)(=O)Cc1ccnc(Nc2cc(-c3ccc(F)cc3OC)ncn2)c1
InChIInChI=1S/C18H18FN5O2S/c1-26-16-8-13(19)3-4-14(16)15-9-18(23-11-22-15)24-17-7-12(5-6-21-17)10-27(2,20)25/h3-9,11,20H,10H2,1-2H3,(H,21,22,23,24)
InChIKeyQZEXKILWFHJWDW-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.61
Rot. Bonds6

About 6-(4-fluoro-2-methoxyphenyl)-N-[4-[(methylsulfonimidoyl)methyl]-2-pyridinyl]pyrimidin-4-amine

6-(4-fluoro-2-methoxyphenyl)-N-[4-[(methylsulfonimidoyl)methyl]-2-pyridinyl]pyrimidin-4-amine (PubChem CID 74767656) has the molecular formula C18H18FN5O2S and a molecular weight of 387.44 g/mol. Its IUPAC name is 6-(4-fluoro-2-methoxyphenyl)-N-[4-[(methylsulfonimidoyl)methyl]-2-pyridinyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-fluoro-2-methoxyphenyl)-N-[4-[(methylsulfonimidoyl)methyl]-2-pyridinyl]pyrimidin-4-amine
PubChem CID74767656
Molecular FormulaC18H18FN5O2S
Molecular Weight387.44 g/mol
Exact Mass387.12
IUPAC Name6-(4-fluoro-2-methoxyphenyl)-N-[4-[(methylsulfonimidoyl)methyl]-2-pyridinyl]pyrimidin-4-amine
SMILES[H]N=S(C)(=O)Cc1ccnc(Nc2cc(-c3ccc(F)cc3OC)ncn2)c1
InChIInChI=1S/C18H18FN5O2S/c1-26-16-8-13(19)3-4-14(16)15-9-18(23-11-22-15)24-17-7-12(5-6-21-17)10-27(2,20)25/h3-9,11,20H,10H2,1-2H3,(H,21,22,23,24)
InChIKeyQZEXKILWFHJWDW-UHFFFAOYSA-N
XLogP3.61
TPSA100.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluoro-2-methoxyphenyl)-N-[4-[(methylsulfonimidoyl)methyl]-2-pyridinyl]pyrimidin-4-amine?
The IUPAC name of 6-(4-fluoro-2-methoxyphenyl)-N-[4-[(methylsulfonimidoyl)methyl]-2-pyridinyl]pyrimidin-4-amine (CID 74767656) is 6-(4-fluoro-2-methoxyphenyl)-N-[4-[(methylsulfonimidoyl)methyl]-2-pyridinyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(4-fluoro-2-methoxyphenyl)-N-[4-[(methylsulfonimidoyl)methyl]-2-pyridinyl]pyrimidin-4-amine?
The canonical SMILES for 6-(4-fluoro-2-methoxyphenyl)-N-[4-[(methylsulfonimidoyl)methyl]-2-pyridinyl]pyrimidin-4-amine is [H]N=S(C)(=O)Cc1ccnc(Nc2cc(-c3ccc(F)cc3OC)ncn2)c1.
What is the InChIKey of 6-(4-fluoro-2-methoxyphenyl)-N-[4-[(methylsulfonimidoyl)methyl]-2-pyridinyl]pyrimidin-4-amine?
The InChIKey is QZEXKILWFHJWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O2S/c1-26-16-8-13(19)3-4-14(16)15-9-18(23-11-22-15)24-17-7-12(5-6-21-17)10-27(2,20)25/h3-9,11,20H,10H2,1-2H3,(H,21,22,23,24).
What are the key properties of 6-(4-fluoro-2-methoxyphenyl)-N-[4-[(methylsulfonimidoyl)methyl]-2-pyridinyl]pyrimidin-4-amine?
6-(4-fluoro-2-methoxyphenyl)-N-[4-[(methylsulfonimidoyl)methyl]-2-pyridinyl]pyrimidin-4-amine has a molecular weight of 387.44 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluoro-2-methoxyphenyl)-N-[4-[(methylsulfonimidoyl)methyl]-2-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 74767656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).