2-amino-5-(3-chlorophenyl)-6-(4-fluorophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

C18H12ClFN4O — CID 137100795

IUPAC2-amino-5-(3-chlorophenyl)-6-(4-fluorophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESNc1nc2[nH]c(-c3ccc(F)cc3)c(-c3cccc(Cl)c3)c2c(=O)[nH]1
InChIInChI=1S/C18H12ClFN4O/c19-11-3-1-2-10(8-11)13-14-16(23-18(21)24-17(14)25)22-15(13)9-4-6-12(20)7-5-9/h1-8H,(H4,21,22,23,24,25)
InChIKeyFZMFGQIPPPMXJC-UHFFFAOYSA-N
MW354.77 g/mol
LogP3.96
Rot. Bonds2

About 2-amino-5-(3-chlorophenyl)-6-(4-fluorophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

2-amino-5-(3-chlorophenyl)-6-(4-fluorophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 137100795) has the molecular formula C18H12ClFN4O and a molecular weight of 354.77 g/mol. Its IUPAC name is 2-amino-5-(3-chlorophenyl)-6-(4-fluorophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-5-(3-chlorophenyl)-6-(4-fluorophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
PubChem CID137100795
Molecular FormulaC18H12ClFN4O
Molecular Weight354.77 g/mol
Exact Mass354.07
IUPAC Name2-amino-5-(3-chlorophenyl)-6-(4-fluorophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESNc1nc2[nH]c(-c3ccc(F)cc3)c(-c3cccc(Cl)c3)c2c(=O)[nH]1
InChIInChI=1S/C18H12ClFN4O/c19-11-3-1-2-10(8-11)13-14-16(23-18(21)24-17(14)25)22-15(13)9-4-6-12(20)7-5-9/h1-8H,(H4,21,22,23,24,25)
InChIKeyFZMFGQIPPPMXJC-UHFFFAOYSA-N
XLogP3.96
TPSA87.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.77
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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
6-Benzoyl-5-(3-chlorophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136239337
6-Benzoyl-5-(3-chlorophenyl)-2-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136951110
2-amino-4,5-bis(4-chlorophenyl)-N-cyclopropyl-1H-pyrrole-3-carboxamide
CID 71658481
2-Amino-6-(4-fluorophenyl)-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136862205
2-Amino-5,6-bis(4-fluorophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137100789
2-Amino-5,6-bis(4-chlorophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137100790
2-Amino-5,6-bis(4-methylphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137100792
[5-amino-4-(3-chlorobenzoyl)-3-(2,4-difluorophenyl)-1H-pyrrol-2-yl]-phenylmethanone
CID 145952049

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(3-chlorophenyl)-6-(4-fluorophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-amino-5-(3-chlorophenyl)-6-(4-fluorophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (CID 137100795) is 2-amino-5-(3-chlorophenyl)-6-(4-fluorophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-5-(3-chlorophenyl)-6-(4-fluorophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-5-(3-chlorophenyl)-6-(4-fluorophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is Nc1nc2[nH]c(-c3ccc(F)cc3)c(-c3cccc(Cl)c3)c2c(=O)[nH]1.
What is the InChIKey of 2-amino-5-(3-chlorophenyl)-6-(4-fluorophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is FZMFGQIPPPMXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN4O/c19-11-3-1-2-10(8-11)13-14-16(23-18(21)24-17(14)25)22-15(13)9-4-6-12(20)7-5-9/h1-8H,(H4,21,22,23,24,25).
What are the key properties of 2-amino-5-(3-chlorophenyl)-6-(4-fluorophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
2-amino-5-(3-chlorophenyl)-6-(4-fluorophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 354.77 g/mol, XLogP of 3.96, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(3-chlorophenyl)-6-(4-fluorophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 137100795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).