2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide

C24H26N4OS — CID 8894383

IUPAC2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide
SMILESCc1cc(C)nc(SCc2ccccc2C(=O)Nc2ccc(N3CCCC3)cc2)n1
InChIInChI=1S/C24H26N4OS/c1-17-15-18(2)26-24(25-17)30-16-19-7-3-4-8-22(19)23(29)27-20-9-11-21(12-10-20)28-13-5-6-14-28/h3-4,7-12,15H,5-6,13-14,16H2,1-2H3,(H,27,29)
InChIKeyDPTVTDJEHQIOST-UHFFFAOYSA-N
MW418.57 g/mol
LogP5.24
Rot. Bonds6

About 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide

2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide (PubChem CID 8894383) has the molecular formula C24H26N4OS and a molecular weight of 418.57 g/mol. Its IUPAC name is 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide.

Molecular Properties

Compound Name2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide
PubChem CID8894383
Molecular FormulaC24H26N4OS
Molecular Weight418.57 g/mol
Exact Mass418.18
IUPAC Name2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide
SMILESCc1cc(C)nc(SCc2ccccc2C(=O)Nc2ccc(N3CCCC3)cc2)n1
InChIInChI=1S/C24H26N4OS/c1-17-15-18(2)26-24(25-17)30-16-19-7-3-4-8-22(19)23(29)27-20-9-11-21(12-10-20)28-13-5-6-14-28/h3-4,7-12,15H,5-6,13-14,16H2,1-2H3,(H,27,29)
InChIKeyDPTVTDJEHQIOST-UHFFFAOYSA-N
XLogP5.24
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.57
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(aminomethyl)-N-(4-piperidin-1-ylphenyl)benzamide
CID 110451835
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]benzamide
CID 60575380
N-(4-bromophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide
CID 26913860
6-methyl-N-(4-pyrrolidin-1-ylphenyl)pyridine-2-carboxamide
CID 38697211
(2-oxo-2-piperidin-1-ylethyl) 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate
CID 7805114
2-methylsulfanyl-N-(4-piperidin-1-ylphenyl)benzamide
CID 26289649
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide
CID 5038526
N-(4-pyrrolidin-1-ylphenyl)-2-(thiophen-2-ylmethylsulfanyl)benzamide
CID 18205229
2-methoxy-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 960710
2-chloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]benzamide
CID 30257491
6-methyl-2-(4-methylanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 109335106
2-(2-fluoroanilino)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 109336754

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide?
The IUPAC name of 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide (CID 8894383) is 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide.
What is the SMILES notation for 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide?
The canonical SMILES for 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide is Cc1cc(C)nc(SCc2ccccc2C(=O)Nc2ccc(N3CCCC3)cc2)n1.
What is the InChIKey of 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide?
The InChIKey is DPTVTDJEHQIOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4OS/c1-17-15-18(2)26-24(25-17)30-16-19-7-3-4-8-22(19)23(29)27-20-9-11-21(12-10-20)28-13-5-6-14-28/h3-4,7-12,15H,5-6,13-14,16H2,1-2H3,(H,27,29).
What are the key properties of 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide?
2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide has a molecular weight of 418.57 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide is sourced from PubChem (CID 8894383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).