2-amino-5-(4-bromophenyl)sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

C14H13BrN4OS — CID 135427960

IUPAC2-amino-5-(4-bromophenyl)sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESCCc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(Br)cc1
InChIInChI=1S/C14H13BrN4OS/c1-2-9-11(21-8-5-3-7(15)4-6-8)10-12(17-9)18-14(16)19-13(10)20/h3-6H,2H2,1H3,(H4,16,17,18,19,20)
InChIKeyKGZOLDJCYCARQA-UHFFFAOYSA-N
MW365.26 g/mol
LogP3.31
Rot. Bonds3

About 2-amino-5-(4-bromophenyl)sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

2-amino-5-(4-bromophenyl)sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 135427960) has the molecular formula C14H13BrN4OS and a molecular weight of 365.26 g/mol. Its IUPAC name is 2-amino-5-(4-bromophenyl)sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-5-(4-bromophenyl)sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
PubChem CID135427960
Molecular FormulaC14H13BrN4OS
Molecular Weight365.26 g/mol
Exact Mass364.00
IUPAC Name2-amino-5-(4-bromophenyl)sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESCCc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(Br)cc1
InChIInChI=1S/C14H13BrN4OS/c1-2-9-11(21-8-5-3-7(15)4-6-8)10-12(17-9)18-14(16)19-13(10)20/h3-6H,2H2,1H3,(H4,16,17,18,19,20)
InChIKeyKGZOLDJCYCARQA-UHFFFAOYSA-N
XLogP3.31
TPSA87.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.26
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-6-methyl-5-[(4-nitrophenyl)sulfanyl]-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135511915
2-amino-6-ethyl-5-[(4-nitrophenyl)sulfanyl]-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135530074
2-Amino-5-(4-bromo-3-chloro-phenylsulfanyl)-6-methyl-3,7-dihydro-pyrrolo[2,3-d]pyrimidin-4-one
CID 135502983
2-amino-6-ethyl-5-[(4-fluorophenyl)sulfanyl]-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135399661
2-amino-5-[(3-bromophenyl)sulfanyl]-6-ethyl-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135427959
2-amino-5-[(3-chlorophenyl)sulfanyl]-6-ethyl-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135491882
2-Amino-5-(4-chloro-phenylsulfanyl)-6-methyl-3,7-dihydro-pyrrolo[2,3-d]pyrimidin-4-one
CID 135461759
2-Amino-5-(4-bromo-3-nitro-phenylsulfanyl)-6-methyl-3,7-dihydro-pyrrolo[2,3-d]pyrimidin-4-one
CID 135487364
2-Amino-6-methyl-5-(4-trifluoromethyl-phenylsulfanyl)-3,7-dihydro-pyrrolo[2,3-d]pyrimidin-4-one
CID 135964391
4-(2-Amino-6-methyl-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-ylsulfanyl)-benzonitrile
CID 135964392
2-Amino-5-(4-bromo-phenylsulfanyl)-6-methyl-3,7-dihydro-pyrrolo[2,3-d]pyrimidin-4-one
CID 135964397
2-Amino-5-(3-chloro-4-fluoro-phenylsulfanyl)-6-methyl-3,7-dihydro-pyrrolo[2,3-d]pyrimidin-4-one
CID 135964411

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-bromophenyl)sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-amino-5-(4-bromophenyl)sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (CID 135427960) is 2-amino-5-(4-bromophenyl)sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-5-(4-bromophenyl)sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-5-(4-bromophenyl)sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is CCc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(Br)cc1.
What is the InChIKey of 2-amino-5-(4-bromophenyl)sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is KGZOLDJCYCARQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4OS/c1-2-9-11(21-8-5-3-7(15)4-6-8)10-12(17-9)18-14(16)19-13(10)20/h3-6H,2H2,1H3,(H4,16,17,18,19,20).
What are the key properties of 2-amino-5-(4-bromophenyl)sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
2-amino-5-(4-bromophenyl)sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 365.26 g/mol, XLogP of 3.31, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-bromophenyl)sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135427960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).