4-[2-[ethyl(propyl)amino]-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(piperidin-1-ylmethyl)benzamide

C29H37N5O2S — CID 123917800

IUPAC4-[2-[ethyl(propyl)amino]-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(piperidin-1-ylmethyl)benzamide
SMILESCCCN(CC)c1ncc(Sc2ccc(C(=O)NCN3CCCCC3)cc2)c(OCc2ccccc2)n1
InChIInChI=1S/C29H37N5O2S/c1-3-17-34(4-2)29-30-20-26(28(32-29)36-21-23-11-7-5-8-12-23)37-25-15-13-24(14-16-25)27(35)31-22-33-18-9-6-10-19-33/h5,7-8,11-16,20H,3-4,6,9-10,17-19,21-22H2,1-2H3,(H,31,35)
InChIKeyXKHLTINYSSUQRH-UHFFFAOYSA-N
MW519.72 g/mol
LogP5.62
Rot. Bonds12

About 4-[2-[ethyl(propyl)amino]-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(piperidin-1-ylmethyl)benzamide

4-[2-[ethyl(propyl)amino]-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(piperidin-1-ylmethyl)benzamide (PubChem CID 123917800) has the molecular formula C29H37N5O2S and a molecular weight of 519.72 g/mol. Its IUPAC name is 4-[2-[ethyl(propyl)amino]-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(piperidin-1-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[2-[ethyl(propyl)amino]-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(piperidin-1-ylmethyl)benzamide
PubChem CID123917800
Molecular FormulaC29H37N5O2S
Molecular Weight519.72 g/mol
Exact Mass519.27
IUPAC Name4-[2-[ethyl(propyl)amino]-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(piperidin-1-ylmethyl)benzamide
SMILESCCCN(CC)c1ncc(Sc2ccc(C(=O)NCN3CCCCC3)cc2)c(OCc2ccccc2)n1
InChIInChI=1S/C29H37N5O2S/c1-3-17-34(4-2)29-30-20-26(28(32-29)36-21-23-11-7-5-8-12-23)37-25-15-13-24(14-16-25)27(35)31-22-33-18-9-6-10-19-33/h5,7-8,11-16,20H,3-4,6,9-10,17-19,21-22H2,1-2H3,(H,31,35)
InChIKeyXKHLTINYSSUQRH-UHFFFAOYSA-N
XLogP5.62
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.72
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide;4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(piperidin-1-ylmethyl)benzamide;4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(pyrrolidin-1-ylmethyl)benzamide
CID 161448275
4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzoyl chloride
CID 118515256
4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide
CID 118515055
benzyl N-(piperidin-1-ylmethyl)carbamate
CID 22375295
4-phenylmethoxy-N-propylbenzamide
CID 4958389
4-(azepan-1-ylmethyl)-N-propylbenzamide
CID 43924202
4-[2-[2-(dimethylamino)ethyl-methylamino]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide
CID 118515046
4-[4-[(3-iodophenyl)methoxy]-2-pyrrolidin-1-ylpyrimidin-5-yl]sulfanylbenzamide
CID 163761704
N-cyclopropyl-3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide
CID 122526772
N-[3-(N-methylanilino)propyl]-4-(piperidin-1-ylmethyl)benzamide
CID 17422605
N-(piperidin-1-ylmethyl)-1H-pyrazole-4-carboxamide
CID 90789328
4-oxo-3-[phenylmethoxycarbonyl(propyl)amino]-4-piperidin-1-ylbutanoic acid
CID 156691427

Frequently Asked Questions

What is the IUPAC name of 4-[2-[ethyl(propyl)amino]-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(piperidin-1-ylmethyl)benzamide?
The IUPAC name of 4-[2-[ethyl(propyl)amino]-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(piperidin-1-ylmethyl)benzamide (CID 123917800) is 4-[2-[ethyl(propyl)amino]-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(piperidin-1-ylmethyl)benzamide.
What is the SMILES notation for 4-[2-[ethyl(propyl)amino]-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(piperidin-1-ylmethyl)benzamide?
The canonical SMILES for 4-[2-[ethyl(propyl)amino]-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(piperidin-1-ylmethyl)benzamide is CCCN(CC)c1ncc(Sc2ccc(C(=O)NCN3CCCCC3)cc2)c(OCc2ccccc2)n1.
What is the InChIKey of 4-[2-[ethyl(propyl)amino]-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(piperidin-1-ylmethyl)benzamide?
The InChIKey is XKHLTINYSSUQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O2S/c1-3-17-34(4-2)29-30-20-26(28(32-29)36-21-23-11-7-5-8-12-23)37-25-15-13-24(14-16-25)27(35)31-22-33-18-9-6-10-19-33/h5,7-8,11-16,20H,3-4,6,9-10,17-19,21-22H2,1-2H3,(H,31,35).
What are the key properties of 4-[2-[ethyl(propyl)amino]-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(piperidin-1-ylmethyl)benzamide?
4-[2-[ethyl(propyl)amino]-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(piperidin-1-ylmethyl)benzamide has a molecular weight of 519.72 g/mol, XLogP of 5.62, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[ethyl(propyl)amino]-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(piperidin-1-ylmethyl)benzamide is sourced from PubChem (CID 123917800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).