2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(1-methoxyethyl)pyrimidine

C21H29FN4O3S — CID 130305015

IUPAC2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(1-methoxyethyl)pyrimidine
SMILESCOC(C)c1cnc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)C[C@H]2C(C)C)nc1
InChIInChI=1S/C21H29FN4O3S/c1-14(2)19-13-25(17-6-7-18(22)20(10-17)30(5,27)28)8-9-26(19)21-23-11-16(12-24-21)15(3)29-4/h6-7,10-12,14-15,19H,8-9,13H2,1-5H3/t15?,19-/m0/s1
InChIKeyHEIZNCRAXSPTMP-FUBQLUNQSA-N
MW436.55 g/mol
LogP3.08
Rot. Bonds6

About 2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(1-methoxyethyl)pyrimidine

2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(1-methoxyethyl)pyrimidine (PubChem CID 130305015) has the molecular formula C21H29FN4O3S and a molecular weight of 436.55 g/mol. Its IUPAC name is 2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(1-methoxyethyl)pyrimidine.

Molecular Properties

Compound Name2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(1-methoxyethyl)pyrimidine
PubChem CID130305015
Molecular FormulaC21H29FN4O3S
Molecular Weight436.55 g/mol
Exact Mass436.19
IUPAC Name2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(1-methoxyethyl)pyrimidine
SMILESCOC(C)c1cnc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)C[C@H]2C(C)C)nc1
InChIInChI=1S/C21H29FN4O3S/c1-14(2)19-13-25(17-6-7-18(22)20(10-17)30(5,27)28)8-9-26(19)21-23-11-16(12-24-21)15(3)29-4/h6-7,10-12,14-15,19H,8-9,13H2,1-5H3/t15?,19-/m0/s1
InChIKeyHEIZNCRAXSPTMP-FUBQLUNQSA-N
XLogP3.08
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine-5-carboxylic acid
CID 139556934
2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-(trifluoromethyl)pyrimidine
CID 118872013
2-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidin-4-yl]propan-2-ol
CID 130305010
(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-1-(2-methoxy-4-pyridinyl)-2-propan-2-ylpiperazine
CID 118872032
1-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidin-5-yl]ethanone
CID 130304960
2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-prop-1-en-2-ylpyrimidine
CID 130304962
2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine-4-carboxamide
CID 139556893
2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine-4-carboxamide
CID 139556939
lithium;carbon dioxide;5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid;hydroxide
CID 157130503
methyl 4-[(3R)-4-(5-acetyl-4-methylpyrimidin-2-yl)-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylbenzoate
CID 130304972
[4-[4-[5-(hydroxymethyl)-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methanol
CID 118872104
[4-[(3R)-4-[5-(hydroxymethyl)-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methanol
CID 91827457

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(1-methoxyethyl)pyrimidine?
The IUPAC name of 2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(1-methoxyethyl)pyrimidine (CID 130305015) is 2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(1-methoxyethyl)pyrimidine.
What is the SMILES notation for 2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(1-methoxyethyl)pyrimidine?
The canonical SMILES for 2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(1-methoxyethyl)pyrimidine is COC(C)c1cnc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)C[C@H]2C(C)C)nc1.
What is the InChIKey of 2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(1-methoxyethyl)pyrimidine?
The InChIKey is HEIZNCRAXSPTMP-FUBQLUNQSA-N. The full InChI is InChI=1S/C21H29FN4O3S/c1-14(2)19-13-25(17-6-7-18(22)20(10-17)30(5,27)28)8-9-26(19)21-23-11-16(12-24-21)15(3)29-4/h6-7,10-12,14-15,19H,8-9,13H2,1-5H3/t15?,19-/m0/s1.
What are the key properties of 2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(1-methoxyethyl)pyrimidine?
2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(1-methoxyethyl)pyrimidine has a molecular weight of 436.55 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(1-methoxyethyl)pyrimidine is sourced from PubChem (CID 130305015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).