2-(dimethylamino)-1-[7-(3-nitrobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]ethanone

C30H24N4O4 — CID 170895716

IUPAC2-(dimethylamino)-1-[7-(3-nitrobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]ethanone
SMILESCN(C)CC(=O)c1cc(C(=O)c2cccc([N+](=O)[O-])c2)n2cnc(-c3ccc(-c4ccccc4)cc3)cc12
InChIInChI=1S/C30H24N4O4/c1-32(2)18-29(35)25-16-28(30(36)23-9-6-10-24(15-23)34(37)38)33-19-31-26(17-27(25)33)22-13-11-21(12-14-22)20-7-4-3-5-8-20/h3-17,19H,18H2,1-2H3
InChIKeyVWFVREDEGQPGQB-UHFFFAOYSA-N
MW504.55 g/mol
LogP5.55
Rot. Bonds8

About 2-(dimethylamino)-1-[7-(3-nitrobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]ethanone

2-(dimethylamino)-1-[7-(3-nitrobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]ethanone (PubChem CID 170895716) has the molecular formula C30H24N4O4 and a molecular weight of 504.55 g/mol. Its IUPAC name is 2-(dimethylamino)-1-[7-(3-nitrobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name2-(dimethylamino)-1-[7-(3-nitrobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]ethanone
PubChem CID170895716
Molecular FormulaC30H24N4O4
Molecular Weight504.55 g/mol
Exact Mass504.18
IUPAC Name2-(dimethylamino)-1-[7-(3-nitrobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]ethanone
SMILESCN(C)CC(=O)c1cc(C(=O)c2cccc([N+](=O)[O-])c2)n2cnc(-c3ccc(-c4ccccc4)cc3)cc12
InChIInChI=1S/C30H24N4O4/c1-32(2)18-29(35)25-16-28(30(36)23-9-6-10-24(15-23)34(37)38)33-19-31-26(17-27(25)33)22-13-11-21(12-14-22)20-7-4-3-5-8-20/h3-17,19H,18H2,1-2H3
InChIKeyVWFVREDEGQPGQB-UHFFFAOYSA-N
XLogP5.55
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.55
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(4-methylphenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4109223
ethyl 3-(4-fluorophenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 51056800
2-(dimethylamino)-1-(3-nitrophenyl)ethanone
CID 43219662
dimethyl 3-(4-methoxyphenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate
CID 4532121
ethyl 7-benzoyl-3-(4-methylphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 3424246
3-nitro-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]benzamide
CID 90515527
1-[3-(3-nitrobenzoyl)pyrrolo[2,1-a]isoquinolin-1-yl]ethanone
CID 102218319
methyl 7-methyl-3-(3-nitrobenzoyl)indolizine-1-carboxylate
CID 5048123
bis[2-(3-nitrophenyl)-4-pyridinyl]methanone
CID 141011336
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
4-(4-nitrophenyl)-2,6-diphenylpyridine
CID 631783
(3-nitrophenyl)-phenylmethanone;thiourea
CID 174541528

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-[7-(3-nitrobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]ethanone?
The IUPAC name of 2-(dimethylamino)-1-[7-(3-nitrobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]ethanone (CID 170895716) is 2-(dimethylamino)-1-[7-(3-nitrobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 2-(dimethylamino)-1-[7-(3-nitrobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]ethanone?
The canonical SMILES for 2-(dimethylamino)-1-[7-(3-nitrobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]ethanone is CN(C)CC(=O)c1cc(C(=O)c2cccc([N+](=O)[O-])c2)n2cnc(-c3ccc(-c4ccccc4)cc3)cc12.
What is the InChIKey of 2-(dimethylamino)-1-[7-(3-nitrobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]ethanone?
The InChIKey is VWFVREDEGQPGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O4/c1-32(2)18-29(35)25-16-28(30(36)23-9-6-10-24(15-23)34(37)38)33-19-31-26(17-27(25)33)22-13-11-21(12-14-22)20-7-4-3-5-8-20/h3-17,19H,18H2,1-2H3.
What are the key properties of 2-(dimethylamino)-1-[7-(3-nitrobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]ethanone?
2-(dimethylamino)-1-[7-(3-nitrobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]ethanone has a molecular weight of 504.55 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-[7-(3-nitrobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 170895716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).