1-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane

C25H29FN4O3S — CID 5198620

IUPAC1-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane
SMILESCOc1ccc(S(=O)(=O)N2CCCN(c3nc(C)nc(C)c3Cc3cccc(F)c3)CC2)cc1
InChIInChI=1S/C25H29FN4O3S/c1-18-24(17-20-6-4-7-21(26)16-20)25(28-19(2)27-18)29-12-5-13-30(15-14-29)34(31,32)23-10-8-22(33-3)9-11-23/h4,6-11,16H,5,12-15,17H2,1-3H3
InChIKeySKORKGSSTNQSCX-UHFFFAOYSA-N
MW484.60 g/mol
LogP3.73
Rot. Bonds6

About 1-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane

1-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane (PubChem CID 5198620) has the molecular formula C25H29FN4O3S and a molecular weight of 484.60 g/mol. Its IUPAC name is 1-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane
PubChem CID5198620
Molecular FormulaC25H29FN4O3S
Molecular Weight484.60 g/mol
Exact Mass484.19
IUPAC Name1-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane
SMILESCOc1ccc(S(=O)(=O)N2CCCN(c3nc(C)nc(C)c3Cc3cccc(F)c3)CC2)cc1
InChIInChI=1S/C25H29FN4O3S/c1-18-24(17-20-6-4-7-21(26)16-20)25(28-19(2)27-18)29-12-5-13-30(15-14-29)34(31,32)23-10-8-22(33-3)9-11-23/h4,6-11,16H,5,12-15,17H2,1-3H3
InChIKeySKORKGSSTNQSCX-UHFFFAOYSA-N
XLogP3.73
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(3-fluorophenyl)methyl]-2,4-dimethyl-6-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine
CID 4090160
1-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-4-(4-tert-butylphenyl)sulfonyl-1,4-diazepane
CID 4621590
5-[(4-methoxyphenyl)methyl]-2,4-dimethyl-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine
CID 4172999
N-[4-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 1030233
2,2-dichloro-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone
CID 1027354
(4-fluorophenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 3379291
(2-chlorophenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1027357
1-adamantyl-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 4051336
(3,5-dichlorophenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1027405
4-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline
CID 133472715
1-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 1029941
4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidine
CID 42778525

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane (CID 5198620) is 1-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane is COc1ccc(S(=O)(=O)N2CCCN(c3nc(C)nc(C)c3Cc3cccc(F)c3)CC2)cc1.
What is the InChIKey of 1-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane?
The InChIKey is SKORKGSSTNQSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3S/c1-18-24(17-20-6-4-7-21(26)16-20)25(28-19(2)27-18)29-12-5-13-30(15-14-29)34(31,32)23-10-8-22(33-3)9-11-23/h4,6-11,16H,5,12-15,17H2,1-3H3.
What are the key properties of 1-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane?
1-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane has a molecular weight of 484.60 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 5198620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).