N-benzyl-3-[[4-(methoxymethyl)-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide

C26H32N4O2S — CID 46146667

IUPACN-benzyl-3-[[4-(methoxymethyl)-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide
SMILESCCCN(C)c1cc(COC)nc(SCc2cccc(C(=O)N(C)Cc3ccccc3)c2)n1
InChIInChI=1S/C26H32N4O2S/c1-5-14-29(2)24-16-23(18-32-4)27-26(28-24)33-19-21-12-9-13-22(15-21)25(31)30(3)17-20-10-7-6-8-11-20/h6-13,15-16H,5,14,17-19H2,1-4H3
InChIKeyKQPAOXDVMGMVBM-UHFFFAOYSA-N
MW464.64 g/mol
LogP5.03
Rot. Bonds11

About N-benzyl-3-[[4-(methoxymethyl)-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide

N-benzyl-3-[[4-(methoxymethyl)-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide (PubChem CID 46146667) has the molecular formula C26H32N4O2S and a molecular weight of 464.64 g/mol. Its IUPAC name is N-benzyl-3-[[4-(methoxymethyl)-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-benzyl-3-[[4-(methoxymethyl)-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide
PubChem CID46146667
Molecular FormulaC26H32N4O2S
Molecular Weight464.64 g/mol
Exact Mass464.22
IUPAC NameN-benzyl-3-[[4-(methoxymethyl)-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide
SMILESCCCN(C)c1cc(COC)nc(SCc2cccc(C(=O)N(C)Cc3ccccc3)c2)n1
InChIInChI=1S/C26H32N4O2S/c1-5-14-29(2)24-16-23(18-32-4)27-26(28-24)33-19-21-12-9-13-22(15-21)25(31)30(3)17-20-10-7-6-8-11-20/h6-13,15-16H,5,14,17-19H2,1-4H3
InChIKeyKQPAOXDVMGMVBM-UHFFFAOYSA-N
XLogP5.03
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.64
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-3-[[4-ethyl-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide
CID 42824630
3-[[4-[benzyl(methyl)amino]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 46146656
3-[[4-ethyl-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
CID 83281747
N-ethyl-3-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzamide
CID 46143779
N-(cyclopropylmethyl)-3-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42824859
3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide
CID 42754274
N-benzyl-N-methyl-3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide
CID 39074569
N-benzyl-4-[[4-[benzyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide
CID 42827441
N-(1,3-benzodioxol-5-ylmethyl)-5-[[4-(methoxymethyl)-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide
CID 42825681
N-[2-(dimethylamino)ethyl]-3-[[4-[methyl(propyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42824213
3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoate
CID 7144727
3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 42754264

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[4-(methoxymethyl)-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide?
The IUPAC name of N-benzyl-3-[[4-(methoxymethyl)-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide (CID 46146667) is N-benzyl-3-[[4-(methoxymethyl)-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide.
What is the SMILES notation for N-benzyl-3-[[4-(methoxymethyl)-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide?
The canonical SMILES for N-benzyl-3-[[4-(methoxymethyl)-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide is CCCN(C)c1cc(COC)nc(SCc2cccc(C(=O)N(C)Cc3ccccc3)c2)n1.
What is the InChIKey of N-benzyl-3-[[4-(methoxymethyl)-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide?
The InChIKey is KQPAOXDVMGMVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2S/c1-5-14-29(2)24-16-23(18-32-4)27-26(28-24)33-19-21-12-9-13-22(15-21)25(31)30(3)17-20-10-7-6-8-11-20/h6-13,15-16H,5,14,17-19H2,1-4H3.
What are the key properties of N-benzyl-3-[[4-(methoxymethyl)-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide?
N-benzyl-3-[[4-(methoxymethyl)-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide has a molecular weight of 464.64 g/mol, XLogP of 5.03, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[4-(methoxymethyl)-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide is sourced from PubChem (CID 46146667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).