2-(cyclopropylmethyl)-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one

C29H28FN3O5S — CID 138697505

IUPAC2-(cyclopropylmethyl)-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one
SMILESCOC[C@@H](c1ccccc1)n1c(CC2CC2)nc(O)c(S(=O)(=O)c2ccc(-c3ccnc(F)c3C)cc2)c1=O
InChIInChI=1S/C29H28FN3O5S/c1-18-23(14-15-31-27(18)30)20-10-12-22(13-11-20)39(36,37)26-28(34)32-25(16-19-8-9-19)33(29(26)35)24(17-38-2)21-6-4-3-5-7-21/h3-7,10-15,19,24,34H,8-9,16-17H2,1-2H3/t24-/m0/s1
InChIKeyUASPSCHUZIORDY-DEOSSOPVSA-N
MW549.62 g/mol
LogP4.48
Rot. Bonds9

About 2-(cyclopropylmethyl)-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one

2-(cyclopropylmethyl)-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one (PubChem CID 138697505) has the molecular formula C29H28FN3O5S and a molecular weight of 549.62 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one
PubChem CID138697505
Molecular FormulaC29H28FN3O5S
Molecular Weight549.62 g/mol
Exact Mass549.17
IUPAC Name2-(cyclopropylmethyl)-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one
SMILESCOC[C@@H](c1ccccc1)n1c(CC2CC2)nc(O)c(S(=O)(=O)c2ccc(-c3ccnc(F)c3C)cc2)c1=O
InChIInChI=1S/C29H28FN3O5S/c1-18-23(14-15-31-27(18)30)20-10-12-22(13-11-20)39(36,37)26-28(34)32-25(16-19-8-9-19)33(29(26)35)24(17-38-2)21-6-4-3-5-7-21/h3-7,10-15,19,24,34H,8-9,16-17H2,1-2H3/t24-/m0/s1
InChIKeyUASPSCHUZIORDY-DEOSSOPVSA-N
XLogP4.48
TPSA111.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.62
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one?
The IUPAC name of 2-(cyclopropylmethyl)-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one (CID 138697505) is 2-(cyclopropylmethyl)-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one.
What is the SMILES notation for 2-(cyclopropylmethyl)-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one?
The canonical SMILES for 2-(cyclopropylmethyl)-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one is COC[C@@H](c1ccccc1)n1c(CC2CC2)nc(O)c(S(=O)(=O)c2ccc(-c3ccnc(F)c3C)cc2)c1=O.
What is the InChIKey of 2-(cyclopropylmethyl)-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one?
The InChIKey is UASPSCHUZIORDY-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H28FN3O5S/c1-18-23(14-15-31-27(18)30)20-10-12-22(13-11-20)39(36,37)26-28(34)32-25(16-19-8-9-19)33(29(26)35)24(17-38-2)21-6-4-3-5-7-21/h3-7,10-15,19,24,34H,8-9,16-17H2,1-2H3/t24-/m0/s1.
What are the key properties of 2-(cyclopropylmethyl)-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one?
2-(cyclopropylmethyl)-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one has a molecular weight of 549.62 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one is sourced from PubChem (CID 138697505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).