2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-5-[5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one

C34H28FN3O2S2 — CID 68635185

IUPAC2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-5-[5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one
SMILESCc1ncc(-c2ccc(-c3c(C)nc(-c4cccc(F)c4OCc4ccccc4)n(CCc4ccccc4)c3=O)s2)s1
InChIInChI=1S/C34H28FN3O2S2/c1-22-31(29-17-16-28(42-29)30-20-36-23(2)41-30)34(39)38(19-18-24-10-5-3-6-11-24)33(37-22)26-14-9-15-27(35)32(26)40-21-25-12-7-4-8-13-25/h3-17,20H,18-19,21H2,1-2H3
InChIKeyDNBBHDMPIUDPQL-UHFFFAOYSA-N
MW593.75 g/mol
LogP8.34
Rot. Bonds9

About 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-5-[5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one

2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-5-[5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one (PubChem CID 68635185) has the molecular formula C34H28FN3O2S2 and a molecular weight of 593.75 g/mol. Its IUPAC name is 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-5-[5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-5-[5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one
PubChem CID68635185
Molecular FormulaC34H28FN3O2S2
Molecular Weight593.75 g/mol
Exact Mass593.16
IUPAC Name2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-5-[5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one
SMILESCc1ncc(-c2ccc(-c3c(C)nc(-c4cccc(F)c4OCc4ccccc4)n(CCc4ccccc4)c3=O)s2)s1
InChIInChI=1S/C34H28FN3O2S2/c1-22-31(29-17-16-28(42-29)30-20-36-23(2)41-30)34(39)38(19-18-24-10-5-3-6-11-24)33(37-22)26-14-9-15-27(35)32(26)40-21-25-12-7-4-8-13-25/h3-17,20H,18-19,21H2,1-2H3
InChIKeyDNBBHDMPIUDPQL-UHFFFAOYSA-N
XLogP8.34
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.75
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-5-[5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-5-[5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one?
The IUPAC name of 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-5-[5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one (CID 68635185) is 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-5-[5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one.
What is the SMILES notation for 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-5-[5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one?
The canonical SMILES for 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-5-[5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one is Cc1ncc(-c2ccc(-c3c(C)nc(-c4cccc(F)c4OCc4ccccc4)n(CCc4ccccc4)c3=O)s2)s1.
What is the InChIKey of 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-5-[5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one?
The InChIKey is DNBBHDMPIUDPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28FN3O2S2/c1-22-31(29-17-16-28(42-29)30-20-36-23(2)41-30)34(39)38(19-18-24-10-5-3-6-11-24)33(37-22)26-14-9-15-27(35)32(26)40-21-25-12-7-4-8-13-25/h3-17,20H,18-19,21H2,1-2H3.
What are the key properties of 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-5-[5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one?
2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-5-[5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one has a molecular weight of 593.75 g/mol, XLogP of 8.34, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-5-[5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one is sourced from PubChem (CID 68635185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).