5-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-ethylfuran-2-carboxamide

C26H26N4O2S — CID 42825056

IUPAC5-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-ethylfuran-2-carboxamide
SMILESCCNC(=O)c1ccc(CSc2nc(-c3ccccc3)cc(N(C)Cc3ccccc3)n2)o1
InChIInChI=1S/C26H26N4O2S/c1-3-27-25(31)23-15-14-21(32-23)18-33-26-28-22(20-12-8-5-9-13-20)16-24(29-26)30(2)17-19-10-6-4-7-11-19/h4-16H,3,17-18H2,1-2H3,(H,27,31)
InChIKeyFPLNEFVAGPKMDX-UHFFFAOYSA-N
MW458.59 g/mol
LogP5.41
Rot. Bonds9

About 5-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-ethylfuran-2-carboxamide

5-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-ethylfuran-2-carboxamide (PubChem CID 42825056) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is 5-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-ethylfuran-2-carboxamide.

Molecular Properties

Compound Name5-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-ethylfuran-2-carboxamide
PubChem CID42825056
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC Name5-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-ethylfuran-2-carboxamide
SMILESCCNC(=O)c1ccc(CSc2nc(-c3ccccc3)cc(N(C)Cc3ccccc3)n2)o1
InChIInChI=1S/C26H26N4O2S/c1-3-27-25(31)23-15-14-21(32-23)18-33-26-28-22(20-12-8-5-9-13-20)16-24(29-26)30(2)17-19-10-6-4-7-11-19/h4-16H,3,17-18H2,1-2H3,(H,27,31)
InChIKeyFPLNEFVAGPKMDX-UHFFFAOYSA-N
XLogP5.41
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide
CID 42825059
4-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 42680018
5-[[4-[benzyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)furan-2-carboxamide
CID 42824958
N-ethyl-3-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzamide
CID 46143779
5-[[4-(diethylamino)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-morpholin-4-ylfuran-2-carboxamide
CID 42825019
5-[[4-[benzyl(methyl)amino]-6-tert-butylpyrimidin-2-yl]sulfanylmethyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 93146574
3-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-cyclopropylbenzamide
CID 42824848
N-(cyclopropylmethyl)-3-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42824859
4-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 46143733
N-(2-morpholin-4-ylethyl)-5-[(4-morpholin-4-yl-6-phenylpyrimidin-2-yl)sulfanylmethyl]furan-2-carboxamide
CID 83289833
5-[[4-(4-benzylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide
CID 42825016
4-[[4-(dimethylamino)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide
CID 42824709

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-ethylfuran-2-carboxamide?
The IUPAC name of 5-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-ethylfuran-2-carboxamide (CID 42825056) is 5-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-ethylfuran-2-carboxamide.
What is the SMILES notation for 5-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-ethylfuran-2-carboxamide?
The canonical SMILES for 5-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-ethylfuran-2-carboxamide is CCNC(=O)c1ccc(CSc2nc(-c3ccccc3)cc(N(C)Cc3ccccc3)n2)o1.
What is the InChIKey of 5-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-ethylfuran-2-carboxamide?
The InChIKey is FPLNEFVAGPKMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-3-27-25(31)23-15-14-21(32-23)18-33-26-28-22(20-12-8-5-9-13-20)16-24(29-26)30(2)17-19-10-6-4-7-11-19/h4-16H,3,17-18H2,1-2H3,(H,27,31).
What are the key properties of 5-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-ethylfuran-2-carboxamide?
5-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-ethylfuran-2-carboxamide has a molecular weight of 458.59 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-ethylfuran-2-carboxamide is sourced from PubChem (CID 42825056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).