N-[3-(3-methylsulfonylphenoxy)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine

C20H16N4O3S2 — CID 44565868

IUPACN-[3-(3-methylsulfonylphenoxy)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
SMILESCS(=O)(=O)c1cccc(Oc2cccc(Nc3nccc(-c4nccs4)n3)c2)c1
InChIInChI=1S/C20H16N4O3S2/c1-29(25,26)17-7-3-6-16(13-17)27-15-5-2-4-14(12-15)23-20-22-9-8-18(24-20)19-21-10-11-28-19/h2-13H,1H3,(H,22,23,24)
InChIKeyKZAXSIUMEOOCFD-UHFFFAOYSA-N
MW424.51 g/mol
LogP4.54
Rot. Bonds6

About N-[3-(3-methylsulfonylphenoxy)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine

N-[3-(3-methylsulfonylphenoxy)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine (PubChem CID 44565868) has the molecular formula C20H16N4O3S2 and a molecular weight of 424.51 g/mol. Its IUPAC name is N-[3-(3-methylsulfonylphenoxy)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-(3-methylsulfonylphenoxy)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
PubChem CID44565868
Molecular FormulaC20H16N4O3S2
Molecular Weight424.51 g/mol
Exact Mass424.07
IUPAC NameN-[3-(3-methylsulfonylphenoxy)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
SMILESCS(=O)(=O)c1cccc(Oc2cccc(Nc3nccc(-c4nccs4)n3)c2)c1
InChIInChI=1S/C20H16N4O3S2/c1-29(25,26)17-7-3-6-16(13-17)27-15-5-2-4-14(12-15)23-20-22-9-8-18(24-20)19-21-10-11-28-19/h2-13H,1H3,(H,22,23,24)
InChIKeyKZAXSIUMEOOCFD-UHFFFAOYSA-N
XLogP4.54
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(3-Methoxyphenyl)-3-[5-(2-{thieno[3,2-d]pyrimidin-4-ylamino}ethyl)-1,3-thiazol-2-yl]urea
CID 25138110
N-[3-[2-(1H-imidazol-1-yl)ethoxy]phenyl]-4-(2-thienyl)-2-pyrimidinamine
CID 9820417
N-(3-(pyridin-3-yloxy)phenyl)-4-(thiazol-2-yl)pyrimidin-2-amine
CID 9902848
N-(3-(benzyloxy)phenyl)-4-(thiazol-2-yl)pyrimidin-2-amine
CID 9925060
N-(4-(benzyloxy)phenyl)-4-(thiazol-2-yl)pyrimidin-2-amine
CID 9968856
N-(3-phenoxyphenyl)-4-(thiazol-2-yl)pyrimidin-2-amine
CID 10291291
N-(3-methoxyphenyl)-4-thiophen-2-ylpyrimidin-2-amine
CID 14347091
1-(3-(Cyclopenta-1,3-dienyl)benzyl)-3,5-diethylbenzene
CID 25169255
N-(4-(2-aminobenzyloxy)phenyl)-4-(thiazol-2-yl)pyrimidin-2-amine
CID 44565580
4-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 145966577
4-[[4-(2-fluoro-6-methoxyphenyl)pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 145973930
4-[[4-(2-ethoxy-4-fluorophenyl)pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 145973951

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methylsulfonylphenoxy)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine?
The IUPAC name of N-[3-(3-methylsulfonylphenoxy)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine (CID 44565868) is N-[3-(3-methylsulfonylphenoxy)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[3-(3-methylsulfonylphenoxy)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine?
The canonical SMILES for N-[3-(3-methylsulfonylphenoxy)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine is CS(=O)(=O)c1cccc(Oc2cccc(Nc3nccc(-c4nccs4)n3)c2)c1.
What is the InChIKey of N-[3-(3-methylsulfonylphenoxy)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine?
The InChIKey is KZAXSIUMEOOCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3S2/c1-29(25,26)17-7-3-6-16(13-17)27-15-5-2-4-14(12-15)23-20-22-9-8-18(24-20)19-21-10-11-28-19/h2-13H,1H3,(H,22,23,24).
What are the key properties of N-[3-(3-methylsulfonylphenoxy)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine?
N-[3-(3-methylsulfonylphenoxy)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine has a molecular weight of 424.51 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methylsulfonylphenoxy)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 44565868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).