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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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).