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

C21H30N4OS — CID 42824630

IUPACN-ethyl-3-[[4-ethyl-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide
SMILESCCCN(C)c1cc(CC)nc(SCc2cccc(C(=O)N(C)CC)c2)n1
InChIInChI=1S/C21H30N4OS/c1-6-12-25(5)19-14-18(7-2)22-21(23-19)27-15-16-10-9-11-17(13-16)20(26)24(4)8-3/h9-11,13-14H,6-8,12,15H2,1-5H3
InChIKeyYISLUPBSGFBAFH-UHFFFAOYSA-N
MW386.57 g/mol
LogP4.27
Rot. Bonds9

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

N-ethyl-3-[[4-ethyl-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide (PubChem CID 42824630) has the molecular formula C21H30N4OS and a molecular weight of 386.57 g/mol. Its IUPAC name is N-ethyl-3-[[4-ethyl-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-ethyl-3-[[4-ethyl-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide
PubChem CID42824630
Molecular FormulaC21H30N4OS
Molecular Weight386.57 g/mol
Exact Mass386.21
IUPAC NameN-ethyl-3-[[4-ethyl-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide
SMILESCCCN(C)c1cc(CC)nc(SCc2cccc(C(=O)N(C)CC)c2)n1
InChIInChI=1S/C21H30N4OS/c1-6-12-25(5)19-14-18(7-2)22-21(23-19)27-15-16-10-9-11-17(13-16)20(26)24(4)8-3/h9-11,13-14H,6-8,12,15H2,1-5H3
InChIKeyYISLUPBSGFBAFH-UHFFFAOYSA-N
XLogP4.27
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-3-[[4-(methoxymethyl)-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide
CID 46146667
3-[[4-ethyl-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
CID 83281747
N-[2-(dimethylamino)ethyl]-3-[[4-[methyl(propyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42824213
N-ethyl-3-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzamide
CID 46143779
N,3-diethyl-N-methylbenzamide
CID 89250993
N-(cyclopropylmethyl)-3-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42824859
3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 42660464
3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-cyclohexylbenzamide
CID 42754278
3-[[4-[benzyl(methyl)amino]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 46146656
3-(chloromethyl)-N-ethyl-N-methylbenzamide
CID 43263325
5-[[4-ethyl-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)furan-2-carboxamide
CID 42824167
N-[2-(dimethylamino)ethyl]-3-[[4-ethyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42824631

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[[4-ethyl-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide?
The IUPAC name of N-ethyl-3-[[4-ethyl-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide (CID 42824630) is N-ethyl-3-[[4-ethyl-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide.
What is the SMILES notation for N-ethyl-3-[[4-ethyl-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide?
The canonical SMILES for N-ethyl-3-[[4-ethyl-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide is CCCN(C)c1cc(CC)nc(SCc2cccc(C(=O)N(C)CC)c2)n1.
What is the InChIKey of N-ethyl-3-[[4-ethyl-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide?
The InChIKey is YISLUPBSGFBAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS/c1-6-12-25(5)19-14-18(7-2)22-21(23-19)27-15-16-10-9-11-17(13-16)20(26)24(4)8-3/h9-11,13-14H,6-8,12,15H2,1-5H3.
What are the key properties of N-ethyl-3-[[4-ethyl-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide?
N-ethyl-3-[[4-ethyl-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide has a molecular weight of 386.57 g/mol, XLogP of 4.27, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[[4-ethyl-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide is sourced from PubChem (CID 42824630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).