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

C26H25FN4O3S — CID 138651387

IUPAC2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-4-(2-methoxypyrimidin-5-yl)-6-methylpyrimidine
SMILESCOc1ncc(-c2cc(C)nc(S(=O)CCC(OCc3ccccc3F)c3ccccc3)n2)cn1
InChIInChI=1S/C26H25FN4O3S/c1-18-14-23(21-15-28-25(33-2)29-16-21)31-26(30-18)35(32)13-12-24(19-8-4-3-5-9-19)34-17-20-10-6-7-11-22(20)27/h3-11,14-16,24H,12-13,17H2,1-2H3
InChIKeyBGSKBBBNNOSPGP-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.85
Rot. Bonds10

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

2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-4-(2-methoxypyrimidin-5-yl)-6-methylpyrimidine (PubChem CID 138651387) has the molecular formula C26H25FN4O3S and a molecular weight of 492.58 g/mol. Its IUPAC name is 2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-4-(2-methoxypyrimidin-5-yl)-6-methylpyrimidine.

Molecular Properties

Compound Name2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-4-(2-methoxypyrimidin-5-yl)-6-methylpyrimidine
PubChem CID138651387
Molecular FormulaC26H25FN4O3S
Molecular Weight492.58 g/mol
Exact Mass492.16
IUPAC Name2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-4-(2-methoxypyrimidin-5-yl)-6-methylpyrimidine
SMILESCOc1ncc(-c2cc(C)nc(S(=O)CCC(OCc3ccccc3F)c3ccccc3)n2)cn1
InChIInChI=1S/C26H25FN4O3S/c1-18-14-23(21-15-28-25(33-2)29-16-21)31-26(30-18)35(32)13-12-24(19-8-4-3-5-9-19)34-17-20-10-6-7-11-22(20)27/h3-11,14-16,24H,12-13,17H2,1-2H3
InChIKeyBGSKBBBNNOSPGP-UHFFFAOYSA-N
XLogP4.85
TPSA87.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-4-(2-methoxypyrimidin-5-yl)-6-methylpyrimidine?
The IUPAC name of 2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-4-(2-methoxypyrimidin-5-yl)-6-methylpyrimidine (CID 138651387) is 2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-4-(2-methoxypyrimidin-5-yl)-6-methylpyrimidine.
What is the SMILES notation for 2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-4-(2-methoxypyrimidin-5-yl)-6-methylpyrimidine?
The canonical SMILES for 2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-4-(2-methoxypyrimidin-5-yl)-6-methylpyrimidine is COc1ncc(-c2cc(C)nc(S(=O)CCC(OCc3ccccc3F)c3ccccc3)n2)cn1.
What is the InChIKey of 2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-4-(2-methoxypyrimidin-5-yl)-6-methylpyrimidine?
The InChIKey is BGSKBBBNNOSPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O3S/c1-18-14-23(21-15-28-25(33-2)29-16-21)31-26(30-18)35(32)13-12-24(19-8-4-3-5-9-19)34-17-20-10-6-7-11-22(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]sulfinyl-4-(2-methoxypyrimidin-5-yl)-6-methylpyrimidine?
2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-4-(2-methoxypyrimidin-5-yl)-6-methylpyrimidine has a molecular weight of 492.58 g/mol, XLogP of 4.85, 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]sulfinyl-4-(2-methoxypyrimidin-5-yl)-6-methylpyrimidine is sourced from PubChem (CID 138651387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).