6-benzyl-3-(4-fluorophenyl)-2,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-one

C21H18FN3O — CID 14615878

IUPAC6-benzyl-3-(4-fluorophenyl)-2,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1c(Cc2ccccc2)[nH]c2nc(C)n(-c3ccc(F)cc3)c(=O)c12
InChIInChI=1S/C21H18FN3O/c1-13-18(12-15-6-4-3-5-7-15)24-20-19(13)21(26)25(14(2)23-20)17-10-8-16(22)9-11-17/h3-11,24H,12H2,1-2H3
InChIKeyVSMSDWUOZJXUOD-UHFFFAOYSA-N
MW347.39 g/mol
LogP4.06
Rot. Bonds3

About 6-benzyl-3-(4-fluorophenyl)-2,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-one

6-benzyl-3-(4-fluorophenyl)-2,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 14615878) has the molecular formula C21H18FN3O and a molecular weight of 347.39 g/mol. Its IUPAC name is 6-benzyl-3-(4-fluorophenyl)-2,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-benzyl-3-(4-fluorophenyl)-2,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID14615878
Molecular FormulaC21H18FN3O
Molecular Weight347.39 g/mol
Exact Mass347.14
IUPAC Name6-benzyl-3-(4-fluorophenyl)-2,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1c(Cc2ccccc2)[nH]c2nc(C)n(-c3ccc(F)cc3)c(=O)c12
InChIInChI=1S/C21H18FN3O/c1-13-18(12-15-6-4-3-5-7-15)24-20-19(13)21(26)25(14(2)23-20)17-10-8-16(22)9-11-17/h3-11,24H,12H2,1-2H3
InChIKeyVSMSDWUOZJXUOD-UHFFFAOYSA-N
XLogP4.06
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Vx-702
CID 10341154
6-benzoyl-2-[3-(methylsulfanyl)propyl]-5-phenyl-1H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 137226418
Pyrrolo-pyrimidone, 18
CID 135524108
Pyrrolo-pyrimidone, 12
CID 135524115
Pyrrolo-pyrimidone, 9
CID 135524117
2-Benzyl-6-[2-((E)-styryl)-pyridin-4-yl]-3,7-dihydro-pyrrolo[2,3-d]pyrimidin-4-one
CID 135524134
(E)-2-Amino-4-Oxo-6-Styryl-4,7-Dihydro-3h-Pyrrolo[2,3-D]pyrimidine-5-Carbonitrile
CID 135566677
2-Amino-5,6-Diphenyl-3h-Pyrrolo[2,3-D]pyrimidin-4(7h)-One
CID 135566678
2-amino-4-oxo-6-phenyl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 135566498
2-Amino-6-(4-Bromophenyl)-5-Phenyl-3h-Pyrrolo[2,3-D]pyrimidin-4(7h)-One
CID 135566679
2-Amino-5-Phenethyl-6-Phenyl-3h-Pyrrolo[2,3-D]pyrimidin-4(7h)-One
CID 135566680
N-[3-[3-ethyl-6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
CID 145945998

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-(4-fluorophenyl)-2,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-benzyl-3-(4-fluorophenyl)-2,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (CID 14615878) is 6-benzyl-3-(4-fluorophenyl)-2,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-benzyl-3-(4-fluorophenyl)-2,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-benzyl-3-(4-fluorophenyl)-2,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is Cc1c(Cc2ccccc2)[nH]c2nc(C)n(-c3ccc(F)cc3)c(=O)c12.
What is the InChIKey of 6-benzyl-3-(4-fluorophenyl)-2,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is VSMSDWUOZJXUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O/c1-13-18(12-15-6-4-3-5-7-15)24-20-19(13)21(26)25(14(2)23-20)17-10-8-16(22)9-11-17/h3-11,24H,12H2,1-2H3.
What are the key properties of 6-benzyl-3-(4-fluorophenyl)-2,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
6-benzyl-3-(4-fluorophenyl)-2,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 347.39 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-(4-fluorophenyl)-2,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 14615878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).