2,4-dimethyl-N-[4-[10-(4-methylphenyl)deca-1,9-diynyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;S-phenyl 11-(4-methylphenyl)undec-10-ynethioate

C57H61N3O2S — CID 158986864

IUPAC2,4-dimethyl-N-[4-[10-(4-methylphenyl)deca-1,9-diynyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;S-phenyl 11-(4-methylphenyl)undec-10-ynethioate
SMILESCc1ccc(C#CCCCCCCC#Cc2ccc(NC(=O)c3ccn4c(C)cc(C)nc34)cc2)cc1.Cc1ccc(C#CCCCCCCCCC(=O)Sc2ccccc2)cc1
InChIInChI=1S/C33H33N3O.C24H28OS/c1-25-14-16-28(17-15-25)12-10-8-6-4-5-7-9-11-13-29-18-20-30(21-19-29)35-33(37)31-22-23-36-27(3)24-26(2)34-32(31)36;1-21-17-19-22(20-18-21)13-9-6-4-2-3-5-7-12-16-24(25)26-23-14-10-8-11-15-23/h14-24H,4-9H2,1-3H3,(H,35,37);8,10-11,14-15,17-20H,2-7,12,16H2,1H3
InChIKeyJPRFBMZMFMEWCM-UHFFFAOYSA-N
MW852.20 g/mol
LogP14.04
Rot. Bonds16

About 2,4-dimethyl-N-[4-[10-(4-methylphenyl)deca-1,9-diynyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;S-phenyl 11-(4-methylphenyl)undec-10-ynethioate

2,4-dimethyl-N-[4-[10-(4-methylphenyl)deca-1,9-diynyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;S-phenyl 11-(4-methylphenyl)undec-10-ynethioate (PubChem CID 158986864) has the molecular formula C57H61N3O2S and a molecular weight of 852.20 g/mol. Its IUPAC name is 2,4-dimethyl-N-[4-[10-(4-methylphenyl)deca-1,9-diynyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;S-phenyl 11-(4-methylphenyl)undec-10-ynethioate.

Molecular Properties

Compound Name2,4-dimethyl-N-[4-[10-(4-methylphenyl)deca-1,9-diynyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;S-phenyl 11-(4-methylphenyl)undec-10-ynethioate
PubChem CID158986864
Molecular FormulaC57H61N3O2S
Molecular Weight852.20 g/mol
Exact Mass851.45
IUPAC Name2,4-dimethyl-N-[4-[10-(4-methylphenyl)deca-1,9-diynyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;S-phenyl 11-(4-methylphenyl)undec-10-ynethioate
SMILESCc1ccc(C#CCCCCCCC#Cc2ccc(NC(=O)c3ccn4c(C)cc(C)nc34)cc2)cc1.Cc1ccc(C#CCCCCCCCCC(=O)Sc2ccccc2)cc1
InChIInChI=1S/C33H33N3O.C24H28OS/c1-25-14-16-28(17-15-25)12-10-8-6-4-5-7-9-11-13-29-18-20-30(21-19-29)35-33(37)31-22-23-36-27(3)24-26(2)34-32(31)36;1-21-17-19-22(20-18-21)13-9-6-4-2-3-5-7-12-16-24(25)26-23-14-10-8-11-15-23/h14-24H,4-9H2,1-3H3,(H,35,37);8,10-11,14-15,17-20H,2-7,12,16H2,1H3
InChIKeyJPRFBMZMFMEWCM-UHFFFAOYSA-N
XLogP14.04
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.20
LogP ≤ 514.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2,4-dimethyl-N-[4-[10-(4-methylphenyl)deca-1,9-diynyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;S-phenyl 11-(4-methylphenyl)undec-10-ynethioate with MolForge

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Related Compounds

(2,5-dioxocyclopentyl) 11-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]undec-10-ynoate
CID 140934843
3-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]propanoic acid
CID 146431982
2,4-dimethyl-N-(9-oxofluoren-2-yl)pyrrolo[1,2-a]pyrimidine-8-carboxamide
CID 146432447
(4-methylphenyl) 2-[3-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]acetate
CID 161107114
N-(1,3-benzodioxol-5-yl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide
CID 121330122
2-[2-(4-methylphenyl)ethynyl]-N-phenylbenzamide
CID 102453859
N-(4-methylphenyl)-2-(2-phenylethynyl)benzamide
CID 135017880
N-[2-(2-chlorophenyl)propan-2-yl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide
CID 121329941
1-S,8-S-diphenyl octanebis(thioate)
CID 587568
N-(4-anilinophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166204350
3,6-dimethyl-N-(4-methylphenyl)-1-phenylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 20927948
N-[5-(furan-2-yl)-2-pyridinyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide
CID 121330370

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-N-[4-[10-(4-methylphenyl)deca-1,9-diynyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;S-phenyl 11-(4-methylphenyl)undec-10-ynethioate?
The IUPAC name of 2,4-dimethyl-N-[4-[10-(4-methylphenyl)deca-1,9-diynyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;S-phenyl 11-(4-methylphenyl)undec-10-ynethioate (CID 158986864) is 2,4-dimethyl-N-[4-[10-(4-methylphenyl)deca-1,9-diynyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;S-phenyl 11-(4-methylphenyl)undec-10-ynethioate.
What is the SMILES notation for 2,4-dimethyl-N-[4-[10-(4-methylphenyl)deca-1,9-diynyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;S-phenyl 11-(4-methylphenyl)undec-10-ynethioate?
The canonical SMILES for 2,4-dimethyl-N-[4-[10-(4-methylphenyl)deca-1,9-diynyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;S-phenyl 11-(4-methylphenyl)undec-10-ynethioate is Cc1ccc(C#CCCCCCCC#Cc2ccc(NC(=O)c3ccn4c(C)cc(C)nc34)cc2)cc1.Cc1ccc(C#CCCCCCCCCC(=O)Sc2ccccc2)cc1.
What is the InChIKey of 2,4-dimethyl-N-[4-[10-(4-methylphenyl)deca-1,9-diynyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;S-phenyl 11-(4-methylphenyl)undec-10-ynethioate?
The InChIKey is JPRFBMZMFMEWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O.C24H28OS/c1-25-14-16-28(17-15-25)12-10-8-6-4-5-7-9-11-13-29-18-20-30(21-19-29)35-33(37)31-22-23-36-27(3)24-26(2)34-32(31)36;1-21-17-19-22(20-18-21)13-9-6-4-2-3-5-7-12-16-24(25)26-23-14-10-8-11-15-23/h14-24H,4-9H2,1-3H3,(H,35,37);8,10-11,14-15,17-20H,2-7,12,16H2,1H3.
What are the key properties of 2,4-dimethyl-N-[4-[10-(4-methylphenyl)deca-1,9-diynyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;S-phenyl 11-(4-methylphenyl)undec-10-ynethioate?
2,4-dimethyl-N-[4-[10-(4-methylphenyl)deca-1,9-diynyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;S-phenyl 11-(4-methylphenyl)undec-10-ynethioate has a molecular weight of 852.20 g/mol, XLogP of 14.04, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-[4-[10-(4-methylphenyl)deca-1,9-diynyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;S-phenyl 11-(4-methylphenyl)undec-10-ynethioate is sourced from PubChem (CID 158986864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).