6-benzoyl-2-heptadecyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

C36H47N3O2 — CID 137243514

IUPAC6-benzoyl-2-heptadecyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESCCCCCCCCCCCCCCCCCc1nc2[nH]c(C(=O)c3ccccc3)c(-c3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C36H47N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-27-30-37-35-32(36(41)38-30)31(28-23-18-16-19-24-28)33(39-35)34(40)29-25-20-17-21-26-29/h16-21,23-26H,2-15,22,27H2,1H3,(H2,37,38,39,41)
InChIKeyVUYKBKWLYVQCFC-UHFFFAOYSA-N
MW553.79 g/mol
LogP9.56
Rot. Bonds19

About 6-benzoyl-2-heptadecyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

6-benzoyl-2-heptadecyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 137243514) has the molecular formula C36H47N3O2 and a molecular weight of 553.79 g/mol. Its IUPAC name is 6-benzoyl-2-heptadecyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-benzoyl-2-heptadecyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
PubChem CID137243514
Molecular FormulaC36H47N3O2
Molecular Weight553.79 g/mol
Exact Mass553.37
IUPAC Name6-benzoyl-2-heptadecyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESCCCCCCCCCCCCCCCCCc1nc2[nH]c(C(=O)c3ccccc3)c(-c3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C36H47N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-27-30-37-35-32(36(41)38-30)31(28-23-18-16-19-24-28)33(39-35)34(40)29-25-20-17-21-26-29/h16-21,23-26H,2-15,22,27H2,1H3,(H2,37,38,39,41)
InChIKeyVUYKBKWLYVQCFC-UHFFFAOYSA-N
XLogP9.56
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.79
LogP ≤ 59.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-benzoyl-2-[(5-methylfuran-2-yl)methyl]-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137226350
2-heptyl-4-oxo-3H-quinazoline-6-carboxylic acid
CID 135711228
2-pentadecyl-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 158269764
2-butyl-5-methyl-4-phenyl-1H-pyrimidin-6-one
CID 136764378
2-hexyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 136951222
5-bromo-2-pentyl-3H-quinazolin-4-one
CID 150394937
23,26-diheptyl-5,6,7,8,14,15,16,17,32,33,34,35-dodecakis-phenyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 134915970
3-amino-6-hexyl-4-methyl-5-phenyl-1H-pyridin-2-one
CID 70277732
2-benzoyl-3-phenyl-1H-quinolin-4-one
CID 132534400
phenyl-(2-tridecylphenyl)methanone
CID 159151783
[2-(3-hydroxypropyl)-3H-benzimidazol-5-yl]-phenylmethanone
CID 79204635
2-docosyl-1H-benzimidazole
CID 141189761

Frequently Asked Questions

What is the IUPAC name of 6-benzoyl-2-heptadecyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-benzoyl-2-heptadecyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (CID 137243514) is 6-benzoyl-2-heptadecyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-benzoyl-2-heptadecyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-benzoyl-2-heptadecyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is CCCCCCCCCCCCCCCCCc1nc2[nH]c(C(=O)c3ccccc3)c(-c3ccccc3)c2c(=O)[nH]1.
What is the InChIKey of 6-benzoyl-2-heptadecyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is VUYKBKWLYVQCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-27-30-37-35-32(36(41)38-30)31(28-23-18-16-19-24-28)33(39-35)34(40)29-25-20-17-21-26-29/h16-21,23-26H,2-15,22,27H2,1H3,(H2,37,38,39,41).
What are the key properties of 6-benzoyl-2-heptadecyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
6-benzoyl-2-heptadecyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 553.79 g/mol, XLogP of 9.56, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzoyl-2-heptadecyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 137243514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).