N-[4-(4-fluorophenyl)-6-propan-2-yl-5-(pyridin-2-ylsulfanylmethyl)pyrimidin-2-yl]-N-methylmethanesulfonamide

C21H23FN4O2S2 — CID 46178368

IUPACN-[4-(4-fluorophenyl)-6-propan-2-yl-5-(pyridin-2-ylsulfanylmethyl)pyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1CSc1ccccn1
InChIInChI=1S/C21H23FN4O2S2/c1-14(2)19-17(13-29-18-7-5-6-12-23-18)20(15-8-10-16(22)11-9-15)25-21(24-19)26(3)30(4,27)28/h5-12,14H,13H2,1-4H3
InChIKeyWVVIBMJIIYJRPU-UHFFFAOYSA-N
MW446.57 g/mol
LogP4.49
Rot. Bonds7

About N-[4-(4-fluorophenyl)-6-propan-2-yl-5-(pyridin-2-ylsulfanylmethyl)pyrimidin-2-yl]-N-methylmethanesulfonamide

N-[4-(4-fluorophenyl)-6-propan-2-yl-5-(pyridin-2-ylsulfanylmethyl)pyrimidin-2-yl]-N-methylmethanesulfonamide (PubChem CID 46178368) has the molecular formula C21H23FN4O2S2 and a molecular weight of 446.57 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-6-propan-2-yl-5-(pyridin-2-ylsulfanylmethyl)pyrimidin-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-6-propan-2-yl-5-(pyridin-2-ylsulfanylmethyl)pyrimidin-2-yl]-N-methylmethanesulfonamide
PubChem CID46178368
Molecular FormulaC21H23FN4O2S2
Molecular Weight446.57 g/mol
Exact Mass446.12
IUPAC NameN-[4-(4-fluorophenyl)-6-propan-2-yl-5-(pyridin-2-ylsulfanylmethyl)pyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1CSc1ccccn1
InChIInChI=1S/C21H23FN4O2S2/c1-14(2)19-17(13-29-18-7-5-6-12-23-18)20(15-8-10-16(22)11-9-15)25-21(24-19)26(3)30(4,27)28/h5-12,14H,13H2,1-4H3
InChIKeyWVVIBMJIIYJRPU-UHFFFAOYSA-N
XLogP4.49
TPSA76.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-6-propan-2-yl-5-(pyridin-2-ylsulfanylmethyl)pyrimidin-2-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[4-(4-fluorophenyl)-6-propan-2-yl-5-(pyridin-2-ylsulfanylmethyl)pyrimidin-2-yl]-N-methylmethanesulfonamide (CID 46178368) is N-[4-(4-fluorophenyl)-6-propan-2-yl-5-(pyridin-2-ylsulfanylmethyl)pyrimidin-2-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-6-propan-2-yl-5-(pyridin-2-ylsulfanylmethyl)pyrimidin-2-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-6-propan-2-yl-5-(pyridin-2-ylsulfanylmethyl)pyrimidin-2-yl]-N-methylmethanesulfonamide is CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1CSc1ccccn1.
What is the InChIKey of N-[4-(4-fluorophenyl)-6-propan-2-yl-5-(pyridin-2-ylsulfanylmethyl)pyrimidin-2-yl]-N-methylmethanesulfonamide?
The InChIKey is WVVIBMJIIYJRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2S2/c1-14(2)19-17(13-29-18-7-5-6-12-23-18)20(15-8-10-16(22)11-9-15)25-21(24-19)26(3)30(4,27)28/h5-12,14H,13H2,1-4H3.
What are the key properties of N-[4-(4-fluorophenyl)-6-propan-2-yl-5-(pyridin-2-ylsulfanylmethyl)pyrimidin-2-yl]-N-methylmethanesulfonamide?
N-[4-(4-fluorophenyl)-6-propan-2-yl-5-(pyridin-2-ylsulfanylmethyl)pyrimidin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 446.57 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-6-propan-2-yl-5-(pyridin-2-ylsulfanylmethyl)pyrimidin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 46178368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).