3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide

C24H27N5O2S — CID 42823930

IUPAC3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide
SMILESCc1cc(N2CCOCC2)nc(SCc2cccc(C(=O)NCCc3ccccn3)c2)n1
InChIInChI=1S/C24H27N5O2S/c1-18-15-22(29-11-13-31-14-12-29)28-24(27-18)32-17-19-5-4-6-20(16-19)23(30)26-10-8-21-7-2-3-9-25-21/h2-7,9,15-16H,8,10-14,17H2,1H3,(H,26,30)
InChIKeyDTCCXOXKVQRYMY-UHFFFAOYSA-N
MW449.58 g/mol
LogP3.28
Rot. Bonds8

About 3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide

3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide (PubChem CID 42823930) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is 3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide.

Molecular Properties

Compound Name3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide
PubChem CID42823930
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC Name3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide
SMILESCc1cc(N2CCOCC2)nc(SCc2cccc(C(=O)NCCc3ccccn3)c2)n1
InChIInChI=1S/C24H27N5O2S/c1-18-15-22(29-11-13-31-14-12-29)28-24(27-18)32-17-19-5-4-6-20(16-19)23(30)26-10-8-21-7-2-3-9-25-21/h2-7,9,15-16H,8,10-14,17H2,1H3,(H,26,30)
InChIKeyDTCCXOXKVQRYMY-UHFFFAOYSA-N
XLogP3.28
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide?
The IUPAC name of 3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide (CID 42823930) is 3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide.
What is the SMILES notation for 3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide?
The canonical SMILES for 3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide is Cc1cc(N2CCOCC2)nc(SCc2cccc(C(=O)NCCc3ccccn3)c2)n1.
What is the InChIKey of 3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide?
The InChIKey is DTCCXOXKVQRYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-18-15-22(29-11-13-31-14-12-29)28-24(27-18)32-17-19-5-4-6-20(16-19)23(30)26-10-8-21-7-2-3-9-25-21/h2-7,9,15-16H,8,10-14,17H2,1H3,(H,26,30).
What are the key properties of 3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide?
3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide has a molecular weight of 449.58 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide is sourced from PubChem (CID 42823930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).