2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-4-(2-methoxypyrimidin-5-yl)-6-methylpyrimidine

C26H25FN4O2S — CID 134202115

IUPAC2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-4-(2-methoxypyrimidin-5-yl)-6-methylpyrimidine
SMILESCOc1ncc(-c2cc(C)nc(SCCC(OCc3ccccc3F)c3ccccc3)n2)cn1
InChIInChI=1S/C26H25FN4O2S/c1-18-14-23(21-15-28-25(32-2)29-16-21)31-26(30-18)34-13-12-24(19-8-4-3-5-9-19)33-17-20-10-6-7-11-22(20)27/h3-11,14-16,24H,12-13,17H2,1-2H3
InChIKeyXOLDVDMZEXYBLZ-UHFFFAOYSA-N
MW476.58 g/mol
LogP5.83
Rot. Bonds10

About 2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-4-(2-methoxypyrimidin-5-yl)-6-methylpyrimidine

2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-4-(2-methoxypyrimidin-5-yl)-6-methylpyrimidine (PubChem CID 134202115) has the molecular formula C26H25FN4O2S and a molecular weight of 476.58 g/mol. Its IUPAC name is 2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-4-(2-methoxypyrimidin-5-yl)-6-methylpyrimidine.

Molecular Properties

Compound Name2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-4-(2-methoxypyrimidin-5-yl)-6-methylpyrimidine
PubChem CID134202115
Molecular FormulaC26H25FN4O2S
Molecular Weight476.58 g/mol
Exact Mass476.17
IUPAC Name2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-4-(2-methoxypyrimidin-5-yl)-6-methylpyrimidine
SMILESCOc1ncc(-c2cc(C)nc(SCCC(OCc3ccccc3F)c3ccccc3)n2)cn1
InChIInChI=1S/C26H25FN4O2S/c1-18-14-23(21-15-28-25(32-2)29-16-21)31-26(30-18)34-13-12-24(19-8-4-3-5-9-19)33-17-20-10-6-7-11-22(20)27/h3-11,14-16,24H,12-13,17H2,1-2H3
InChIKeyXOLDVDMZEXYBLZ-UHFFFAOYSA-N
XLogP5.83
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-4-(2-methoxypyrimidin-5-yl)-6-methylpyrimidine with MolForge

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Related Compounds

(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-pyrimidin-4-yl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 72547574
(6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 91819730
3-Fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[[2-(2-hydroxyethyl)-4-pyridinyl]methyl]pyridin-2-one
CID 138651419
3-Fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[[2-[hydroxymethyl(methyl)amino]-4-pyridinyl]methyl]pyridin-2-one
CID 138651420
2-[(4-Methylpyrimidin-2-yl)sulfanylmethyl]-5-phenylmethoxypyran-4-one
CID 46835118
4,6-Dimethyl-2-[2-pyrimidin-4-yl-1-[3-(trifluoromethyl)phenyl]ethoxy]pyrimidine
CID 3250094
4,6-Dimethyl-2-[2-pyrimidin-4-yl-1-[4-(trifluoromethyl)phenyl]ethoxy]pyrimidine
CID 3547931
5-Pyridin-2-yl-2-[2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidin-1-yl]pyrimidine
CID 18761359
4-Methyl-5-[phenylmethoxy-[4-(trifluoromethyl)pyrimidin-5-yl]methyl]pyrimidine
CID 19702794
5-[(4-Fluorophenyl)methoxy-[4-(trifluoromethyl)pyrimidin-5-yl]methyl]-4-(trifluoromethyl)pyrimidine
CID 19702795
5-[Phenylmethoxy-[4-(trifluoromethyl)pyrimidin-5-yl]methyl]-4-(trifluoromethyl)pyrimidine
CID 19702799
propyl N'-benzyl-N-[5-fluoro-2-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]carbamimidothioate
CID 57818535

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-4-(2-methoxypyrimidin-5-yl)-6-methylpyrimidine?
The IUPAC name of 2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-4-(2-methoxypyrimidin-5-yl)-6-methylpyrimidine (CID 134202115) is 2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-4-(2-methoxypyrimidin-5-yl)-6-methylpyrimidine.
What is the SMILES notation for 2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-4-(2-methoxypyrimidin-5-yl)-6-methylpyrimidine?
The canonical SMILES for 2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-4-(2-methoxypyrimidin-5-yl)-6-methylpyrimidine is COc1ncc(-c2cc(C)nc(SCCC(OCc3ccccc3F)c3ccccc3)n2)cn1.
What is the InChIKey of 2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-4-(2-methoxypyrimidin-5-yl)-6-methylpyrimidine?
The InChIKey is XOLDVDMZEXYBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O2S/c1-18-14-23(21-15-28-25(32-2)29-16-21)31-26(30-18)34-13-12-24(19-8-4-3-5-9-19)33-17-20-10-6-7-11-22(20)27/h3-11,14-16,24H,12-13,17H2,1-2H3.
What are the key properties of 2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-4-(2-methoxypyrimidin-5-yl)-6-methylpyrimidine?
2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-4-(2-methoxypyrimidin-5-yl)-6-methylpyrimidine has a molecular weight of 476.58 g/mol, XLogP of 5.83, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-4-(2-methoxypyrimidin-5-yl)-6-methylpyrimidine is sourced from PubChem (CID 134202115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).