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

C29H30N4O3S — CID 42825059

IUPAC5-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide
SMILESCN(Cc1ccccc1)c1cc(-c2ccccc2)nc(SCc2ccc(C(=O)NCC3CCCO3)o2)n1
InChIInChI=1S/C29H30N4O3S/c1-33(19-21-9-4-2-5-10-21)27-17-25(22-11-6-3-7-12-22)31-29(32-27)37-20-24-14-15-26(36-24)28(34)30-18-23-13-8-16-35-23/h2-7,9-12,14-15,17,23H,8,13,16,18-20H2,1H3,(H,30,34)
InChIKeyNWLHEWSNFOYOLW-UHFFFAOYSA-N
MW514.65 g/mol
LogP5.57
Rot. Bonds10

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

5-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide (PubChem CID 42825059) has the molecular formula C29H30N4O3S and a molecular weight of 514.65 g/mol. Its IUPAC name is 5-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide
PubChem CID42825059
Molecular FormulaC29H30N4O3S
Molecular Weight514.65 g/mol
Exact Mass514.20
IUPAC Name5-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide
SMILESCN(Cc1ccccc1)c1cc(-c2ccccc2)nc(SCc2ccc(C(=O)NCC3CCCO3)o2)n1
InChIInChI=1S/C29H30N4O3S/c1-33(19-21-9-4-2-5-10-21)27-17-25(22-11-6-3-7-12-22)31-29(32-27)37-20-24-14-15-26(36-24)28(34)30-18-23-13-8-16-35-23/h2-7,9-12,14-15,17,23H,8,13,16,18-20H2,1H3,(H,30,34)
InChIKeyNWLHEWSNFOYOLW-UHFFFAOYSA-N
XLogP5.57
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[4-[benzyl(methyl)amino]-6-tert-butylpyrimidin-2-yl]sulfanylmethyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 93146574
5-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-ethylfuran-2-carboxamide
CID 42825056
4-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 46143733
4-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 42680018
5-[[4-(diethylamino)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-morpholin-4-ylfuran-2-carboxamide
CID 42825019
3-[[4-(4-benzylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42824807
N-(cyclopropylmethyl)-3-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42824859
N-(oxolan-2-ylmethyl)-5-(phenoxymethyl)furan-2-carboxamide
CID 24980461
2-[benzyl(methyl)amino]-5-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7389968
4-[benzyl(methyl)amino]-2-(3-methylphenyl)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
CID 42670820
5-N-benzyl-5-N-methyl-3-N-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
CID 109103893
4-[[4-(diethylamino)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42827423

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide?
The IUPAC name of 5-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide (CID 42825059) is 5-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide.
What is the SMILES notation for 5-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide?
The canonical SMILES for 5-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide is CN(Cc1ccccc1)c1cc(-c2ccccc2)nc(SCc2ccc(C(=O)NCC3CCCO3)o2)n1.
What is the InChIKey of 5-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide?
The InChIKey is NWLHEWSNFOYOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3S/c1-33(19-21-9-4-2-5-10-21)27-17-25(22-11-6-3-7-12-22)31-29(32-27)37-20-24-14-15-26(36-24)28(34)30-18-23-13-8-16-35-23/h2-7,9-12,14-15,17,23H,8,13,16,18-20H2,1H3,(H,30,34).
What are the key properties of 5-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide?
5-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide has a molecular weight of 514.65 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 42825059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).