5-[(3-fluorophenyl)methyl]-2,4-dimethyl-6-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine

C27H27FN4O2S — CID 4090160

IUPAC5-[(3-fluorophenyl)methyl]-2,4-dimethyl-6-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine
SMILESCc1nc(C)c(Cc2cccc(F)c2)c(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)n1
InChIInChI=1S/C27H27FN4O2S/c1-19-26(17-21-6-5-9-24(28)16-21)27(30-20(2)29-19)31-12-14-32(15-13-31)35(33,34)25-11-10-22-7-3-4-8-23(22)18-25/h3-11,16,18H,12-15,17H2,1-2H3
InChIKeyIIYXBZDSYWRARP-UHFFFAOYSA-N
MW490.60 g/mol
LogP4.49
Rot. Bonds5

About 5-[(3-fluorophenyl)methyl]-2,4-dimethyl-6-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine

5-[(3-fluorophenyl)methyl]-2,4-dimethyl-6-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine (PubChem CID 4090160) has the molecular formula C27H27FN4O2S and a molecular weight of 490.60 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)methyl]-2,4-dimethyl-6-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine.

Molecular Properties

Compound Name5-[(3-fluorophenyl)methyl]-2,4-dimethyl-6-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine
PubChem CID4090160
Molecular FormulaC27H27FN4O2S
Molecular Weight490.60 g/mol
Exact Mass490.18
IUPAC Name5-[(3-fluorophenyl)methyl]-2,4-dimethyl-6-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine
SMILESCc1nc(C)c(Cc2cccc(F)c2)c(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)n1
InChIInChI=1S/C27H27FN4O2S/c1-19-26(17-21-6-5-9-24(28)16-21)27(30-20(2)29-19)31-12-14-32(15-13-31)35(33,34)25-11-10-22-7-3-4-8-23(22)18-25/h3-11,16,18H,12-15,17H2,1-2H3
InChIKeyIIYXBZDSYWRARP-UHFFFAOYSA-N
XLogP4.49
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane
CID 5198620
N-[4-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 1030233
1-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-4-(4-tert-butylphenyl)sulfonyl-1,4-diazepane
CID 4621590
(2-chlorophenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1027357
[3,5-bis(trifluoromethyl)phenyl]-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 3384473
1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 4642738
4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidine
CID 42778525
(4-fluorophenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 3379291
(4-tert-butylphenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 3384471
2,2-dichloro-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone
CID 1027354
3-cyclopentyl-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 3350426
N-(1-adamantyl)-4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide
CID 4073840

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenyl)methyl]-2,4-dimethyl-6-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine?
The IUPAC name of 5-[(3-fluorophenyl)methyl]-2,4-dimethyl-6-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine (CID 4090160) is 5-[(3-fluorophenyl)methyl]-2,4-dimethyl-6-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine.
What is the SMILES notation for 5-[(3-fluorophenyl)methyl]-2,4-dimethyl-6-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine?
The canonical SMILES for 5-[(3-fluorophenyl)methyl]-2,4-dimethyl-6-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine is Cc1nc(C)c(Cc2cccc(F)c2)c(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)n1.
What is the InChIKey of 5-[(3-fluorophenyl)methyl]-2,4-dimethyl-6-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine?
The InChIKey is IIYXBZDSYWRARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O2S/c1-19-26(17-21-6-5-9-24(28)16-21)27(30-20(2)29-19)31-12-14-32(15-13-31)35(33,34)25-11-10-22-7-3-4-8-23(22)18-25/h3-11,16,18H,12-15,17H2,1-2H3.
What are the key properties of 5-[(3-fluorophenyl)methyl]-2,4-dimethyl-6-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine?
5-[(3-fluorophenyl)methyl]-2,4-dimethyl-6-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine has a molecular weight of 490.60 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenyl)methyl]-2,4-dimethyl-6-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine is sourced from PubChem (CID 4090160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).