1-[4-(dimethylamino)-2-(2-methylsulfanylpyrimidine-4-carbonyl)pyrazolidin-1-yl]-2-(4-fluorophenyl)ethanone;methane

C20H26FN5O2S — CID 142223439

IUPAC1-[4-(dimethylamino)-2-(2-methylsulfanylpyrimidine-4-carbonyl)pyrazolidin-1-yl]-2-(4-fluorophenyl)ethanone;methane
SMILESC.CSc1nccc(C(=O)N2CC(N(C)C)CN2C(=O)Cc2ccc(F)cc2)n1
InChIInChI=1S/C19H22FN5O2S.CH4/c1-23(2)15-11-24(17(26)10-13-4-6-14(20)7-5-13)25(12-15)18(27)16-8-9-21-19(22-16)28-3;/h4-9,15H,10-12H2,1-3H3;1H4
InChIKeyBGZIEVBBSKXZQD-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.35
Rot. Bonds5

About 1-[4-(dimethylamino)-2-(2-methylsulfanylpyrimidine-4-carbonyl)pyrazolidin-1-yl]-2-(4-fluorophenyl)ethanone;methane

1-[4-(dimethylamino)-2-(2-methylsulfanylpyrimidine-4-carbonyl)pyrazolidin-1-yl]-2-(4-fluorophenyl)ethanone;methane (PubChem CID 142223439) has the molecular formula C20H26FN5O2S and a molecular weight of 419.53 g/mol. Its IUPAC name is 1-[4-(dimethylamino)-2-(2-methylsulfanylpyrimidine-4-carbonyl)pyrazolidin-1-yl]-2-(4-fluorophenyl)ethanone;methane.

Molecular Properties

Compound Name1-[4-(dimethylamino)-2-(2-methylsulfanylpyrimidine-4-carbonyl)pyrazolidin-1-yl]-2-(4-fluorophenyl)ethanone;methane
PubChem CID142223439
Molecular FormulaC20H26FN5O2S
Molecular Weight419.53 g/mol
Exact Mass419.18
IUPAC Name1-[4-(dimethylamino)-2-(2-methylsulfanylpyrimidine-4-carbonyl)pyrazolidin-1-yl]-2-(4-fluorophenyl)ethanone;methane
SMILESC.CSc1nccc(C(=O)N2CC(N(C)C)CN2C(=O)Cc2ccc(F)cc2)n1
InChIInChI=1S/C19H22FN5O2S.CH4/c1-23(2)15-11-24(17(26)10-13-4-6-14(20)7-5-13)25(12-15)18(27)16-8-9-21-19(22-16)28-3;/h4-9,15H,10-12H2,1-3H3;1H4
InChIKeyBGZIEVBBSKXZQD-UHFFFAOYSA-N
XLogP2.35
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)-2-(2-methylsulfanylpyrimidine-4-carbonyl)pyrazolidin-1-yl]-2-(4-fluorophenyl)ethanone;methane?
The IUPAC name of 1-[4-(dimethylamino)-2-(2-methylsulfanylpyrimidine-4-carbonyl)pyrazolidin-1-yl]-2-(4-fluorophenyl)ethanone;methane (CID 142223439) is 1-[4-(dimethylamino)-2-(2-methylsulfanylpyrimidine-4-carbonyl)pyrazolidin-1-yl]-2-(4-fluorophenyl)ethanone;methane.
What is the SMILES notation for 1-[4-(dimethylamino)-2-(2-methylsulfanylpyrimidine-4-carbonyl)pyrazolidin-1-yl]-2-(4-fluorophenyl)ethanone;methane?
The canonical SMILES for 1-[4-(dimethylamino)-2-(2-methylsulfanylpyrimidine-4-carbonyl)pyrazolidin-1-yl]-2-(4-fluorophenyl)ethanone;methane is C.CSc1nccc(C(=O)N2CC(N(C)C)CN2C(=O)Cc2ccc(F)cc2)n1.
What is the InChIKey of 1-[4-(dimethylamino)-2-(2-methylsulfanylpyrimidine-4-carbonyl)pyrazolidin-1-yl]-2-(4-fluorophenyl)ethanone;methane?
The InChIKey is BGZIEVBBSKXZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O2S.CH4/c1-23(2)15-11-24(17(26)10-13-4-6-14(20)7-5-13)25(12-15)18(27)16-8-9-21-19(22-16)28-3;/h4-9,15H,10-12H2,1-3H3;1H4.
What are the key properties of 1-[4-(dimethylamino)-2-(2-methylsulfanylpyrimidine-4-carbonyl)pyrazolidin-1-yl]-2-(4-fluorophenyl)ethanone;methane?
1-[4-(dimethylamino)-2-(2-methylsulfanylpyrimidine-4-carbonyl)pyrazolidin-1-yl]-2-(4-fluorophenyl)ethanone;methane has a molecular weight of 419.53 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)-2-(2-methylsulfanylpyrimidine-4-carbonyl)pyrazolidin-1-yl]-2-(4-fluorophenyl)ethanone;methane is sourced from PubChem (CID 142223439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).