N-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylphenyl]-2,6-difluorobenzamide

C26H21F2N3O3S — CID 3599037

IUPACN-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylphenyl]-2,6-difluorobenzamide
SMILESCOc1cc(OC)nc(C(Sc2ccc(NC(=O)c3c(F)cccc3F)cc2)c2ccccc2)n1
InChIInChI=1S/C26H21F2N3O3S/c1-33-21-15-22(34-2)31-25(30-21)24(16-7-4-3-5-8-16)35-18-13-11-17(12-14-18)29-26(32)23-19(27)9-6-10-20(23)28/h3-15,24H,1-2H3,(H,29,32)
InChIKeyIHJFNHVTIFRPJI-UHFFFAOYSA-N
MW493.54 g/mol
LogP5.91
Rot. Bonds8

About N-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylphenyl]-2,6-difluorobenzamide

N-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylphenyl]-2,6-difluorobenzamide (PubChem CID 3599037) has the molecular formula C26H21F2N3O3S and a molecular weight of 493.54 g/mol. Its IUPAC name is N-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylphenyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylphenyl]-2,6-difluorobenzamide
PubChem CID3599037
Molecular FormulaC26H21F2N3O3S
Molecular Weight493.54 g/mol
Exact Mass493.13
IUPAC NameN-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylphenyl]-2,6-difluorobenzamide
SMILESCOc1cc(OC)nc(C(Sc2ccc(NC(=O)c3c(F)cccc3F)cc2)c2ccccc2)n1
InChIInChI=1S/C26H21F2N3O3S/c1-33-21-15-22(34-2)31-25(30-21)24(16-7-4-3-5-8-16)35-18-13-11-17(12-14-18)29-26(32)23-19(27)9-6-10-20(23)28/h3-15,24H,1-2H3,(H,29,32)
InChIKeyIHJFNHVTIFRPJI-UHFFFAOYSA-N
XLogP5.91
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.54
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylphenyl]-2,6-difluorobenzamide?
The IUPAC name of N-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylphenyl]-2,6-difluorobenzamide (CID 3599037) is N-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylphenyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylphenyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylphenyl]-2,6-difluorobenzamide is COc1cc(OC)nc(C(Sc2ccc(NC(=O)c3c(F)cccc3F)cc2)c2ccccc2)n1.
What is the InChIKey of N-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylphenyl]-2,6-difluorobenzamide?
The InChIKey is IHJFNHVTIFRPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N3O3S/c1-33-21-15-22(34-2)31-25(30-21)24(16-7-4-3-5-8-16)35-18-13-11-17(12-14-18)29-26(32)23-19(27)9-6-10-20(23)28/h3-15,24H,1-2H3,(H,29,32).
What are the key properties of N-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylphenyl]-2,6-difluorobenzamide?
N-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylphenyl]-2,6-difluorobenzamide has a molecular weight of 493.54 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylphenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 3599037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).