4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine

C21H20F2N4O3S — CID 53071561

IUPAC4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine
SMILESCOc1cccc(-c2cc(N3CCN(S(=O)(=O)c4cc(F)ccc4F)CC3)ncn2)c1
InChIInChI=1S/C21H20F2N4O3S/c1-30-17-4-2-3-15(11-17)19-13-21(25-14-24-19)26-7-9-27(10-8-26)31(28,29)20-12-16(22)5-6-18(20)23/h2-6,11-14H,7-10H2,1H3
InChIKeyPJZJOONMMODNAP-UHFFFAOYSA-N
MW446.48 g/mol
LogP2.94
Rot. Bonds5

About 4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine

4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine (PubChem CID 53071561) has the molecular formula C21H20F2N4O3S and a molecular weight of 446.48 g/mol. Its IUPAC name is 4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine.

Molecular Properties

Compound Name4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine
PubChem CID53071561
Molecular FormulaC21H20F2N4O3S
Molecular Weight446.48 g/mol
Exact Mass446.12
IUPAC Name4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine
SMILESCOc1cccc(-c2cc(N3CCN(S(=O)(=O)c4cc(F)ccc4F)CC3)ncn2)c1
InChIInChI=1S/C21H20F2N4O3S/c1-30-17-4-2-3-15(11-17)19-13-21(25-14-24-19)26-7-9-27(10-8-26)31(28,29)20-12-16(22)5-6-18(20)23/h2-6,11-14H,7-10H2,1H3
InChIKeyPJZJOONMMODNAP-UHFFFAOYSA-N
XLogP2.94
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-Methoxyphenyl)sulfonyl-4-[3-(trifluoromethyl)pyridin-2-yl]piperazine
CID 1484980
3-{2-Methoxy-6-[2-(4-methoxy-phenyl)-ethylamino]-pyrimidin-4-yl}-benzenesulfonamide
CID 11502516
3-(6-(4-(Trifluoromethoxy)phenylamino)pyrimidin-4-yl)benzenesulfonamide
CID 11774222
4-(3-Methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 25131229
4-(6-(4-(Trifluoromethoxy)phenylamino)pyrimidin-4-yl)benzenesulfonamide
CID 42635272
3-[[6-(2-Methoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide
CID 57855560
US11028075, Example 61
CID 139433460
US11028075, Example 19
CID 139433681
7-[4-(2-Fluoro-benzenesulfonyl)-piperazin-1-yl]-3-(4-methoxy-phenyl)-isothiazolo[4,5-d]pyrimidine
CID 1462125
4-(3-Methoxyphenyl)-2-piperidin-1-yl-6-(trifluoromethyl)pyrimidine
CID 3240994
4-(3-Methoxyphenyl)-2-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidine
CID 3244769
(4-Methoxy-phenyl)-{4-[4-(piperazine-1-sulfonyl)-phenyl]-pyrimidin-2-yl}-amine
CID 44353966

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine?
The IUPAC name of 4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine (CID 53071561) is 4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine.
What is the SMILES notation for 4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine?
The canonical SMILES for 4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine is COc1cccc(-c2cc(N3CCN(S(=O)(=O)c4cc(F)ccc4F)CC3)ncn2)c1.
What is the InChIKey of 4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine?
The InChIKey is PJZJOONMMODNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O3S/c1-30-17-4-2-3-15(11-17)19-13-21(25-14-24-19)26-7-9-27(10-8-26)31(28,29)20-12-16(22)5-6-18(20)23/h2-6,11-14H,7-10H2,1H3.
What are the key properties of 4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine?
4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine has a molecular weight of 446.48 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine is sourced from PubChem (CID 53071561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).