3-[[4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]sulfanylmethyl]-N-[(1R)-1-phenylethyl]benzamide

C26H30N4O2S — CID 93154615

IUPAC3-[[4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]sulfanylmethyl]-N-[(1R)-1-phenylethyl]benzamide
SMILESCOCc1cc(N2CCCC2)nc(SCc2cccc(C(=O)N[C@H](C)c3ccccc3)c2)n1
InChIInChI=1S/C26H30N4O2S/c1-19(21-10-4-3-5-11-21)27-25(31)22-12-8-9-20(15-22)18-33-26-28-23(17-32-2)16-24(29-26)30-13-6-7-14-30/h3-5,8-12,15-16,19H,6-7,13-14,17-18H2,1-2H3,(H,27,31)/t19-/m1/s1
InChIKeyVXAAJDKVXUIOPH-LJQANCHMSA-N
MW462.62 g/mol
LogP5.01
Rot. Bonds9

About 3-[[4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]sulfanylmethyl]-N-[(1R)-1-phenylethyl]benzamide

3-[[4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]sulfanylmethyl]-N-[(1R)-1-phenylethyl]benzamide (PubChem CID 93154615) has the molecular formula C26H30N4O2S and a molecular weight of 462.62 g/mol. Its IUPAC name is 3-[[4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]sulfanylmethyl]-N-[(1R)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name3-[[4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]sulfanylmethyl]-N-[(1R)-1-phenylethyl]benzamide
PubChem CID93154615
Molecular FormulaC26H30N4O2S
Molecular Weight462.62 g/mol
Exact Mass462.21
IUPAC Name3-[[4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]sulfanylmethyl]-N-[(1R)-1-phenylethyl]benzamide
SMILESCOCc1cc(N2CCCC2)nc(SCc2cccc(C(=O)N[C@H](C)c3ccccc3)c2)n1
InChIInChI=1S/C26H30N4O2S/c1-19(21-10-4-3-5-11-21)27-25(31)22-12-8-9-20(15-22)18-33-26-28-23(17-32-2)16-24(29-26)30-13-6-7-14-30/h3-5,8-12,15-16,19H,6-7,13-14,17-18H2,1-2H3,(H,27,31)/t19-/m1/s1
InChIKeyVXAAJDKVXUIOPH-LJQANCHMSA-N
XLogP5.01
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-(methoxymethyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
CID 46146684
3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-propan-2-ylbenzamide
CID 5136889
1-[4-[4-[[4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
CID 83279365
3-[[4-(4-benzylpiperazin-1-yl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide
CID 42824600
3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
CID 42830887
3-[[4-[benzyl(methyl)amino]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 46146656
N-butan-2-yl-3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 3565030
N-benzhydryl-3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42765055
N-[2-(dimethylamino)ethyl]-3-[[4-ethyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42824631
3-[[4-(4-benzylpiperazin-1-yl)-6-tert-butylpyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 46142807
3-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(1-phenylethyl)benzamide
CID 3966326
3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
CID 3623060

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]sulfanylmethyl]-N-[(1R)-1-phenylethyl]benzamide?
The IUPAC name of 3-[[4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]sulfanylmethyl]-N-[(1R)-1-phenylethyl]benzamide (CID 93154615) is 3-[[4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]sulfanylmethyl]-N-[(1R)-1-phenylethyl]benzamide.
What is the SMILES notation for 3-[[4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]sulfanylmethyl]-N-[(1R)-1-phenylethyl]benzamide?
The canonical SMILES for 3-[[4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]sulfanylmethyl]-N-[(1R)-1-phenylethyl]benzamide is COCc1cc(N2CCCC2)nc(SCc2cccc(C(=O)N[C@H](C)c3ccccc3)c2)n1.
What is the InChIKey of 3-[[4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]sulfanylmethyl]-N-[(1R)-1-phenylethyl]benzamide?
The InChIKey is VXAAJDKVXUIOPH-LJQANCHMSA-N. The full InChI is InChI=1S/C26H30N4O2S/c1-19(21-10-4-3-5-11-21)27-25(31)22-12-8-9-20(15-22)18-33-26-28-23(17-32-2)16-24(29-26)30-13-6-7-14-30/h3-5,8-12,15-16,19H,6-7,13-14,17-18H2,1-2H3,(H,27,31)/t19-/m1/s1.
What are the key properties of 3-[[4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]sulfanylmethyl]-N-[(1R)-1-phenylethyl]benzamide?
3-[[4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]sulfanylmethyl]-N-[(1R)-1-phenylethyl]benzamide has a molecular weight of 462.62 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]sulfanylmethyl]-N-[(1R)-1-phenylethyl]benzamide is sourced from PubChem (CID 93154615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).