5-bromo-4-ethoxy-6-ethyl-2-phenylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine

C16H16BrN3OS — CID 158443056

IUPAC5-bromo-4-ethoxy-6-ethyl-2-phenylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCOc1nc(Sc2ccccc2)nc2[nH]c(CC)c(Br)c12
InChIInChI=1S/C16H16BrN3OS/c1-3-11-13(17)12-14(18-11)19-16(20-15(12)21-4-2)22-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,18,19,20)
InChIKeyBKMPWIQGZBKSAR-UHFFFAOYSA-N
MW378.30 g/mol
LogP4.83
Rot. Bonds5

About 5-bromo-4-ethoxy-6-ethyl-2-phenylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine

5-bromo-4-ethoxy-6-ethyl-2-phenylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 158443056) has the molecular formula C16H16BrN3OS and a molecular weight of 378.30 g/mol. Its IUPAC name is 5-bromo-4-ethoxy-6-ethyl-2-phenylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-bromo-4-ethoxy-6-ethyl-2-phenylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID158443056
Molecular FormulaC16H16BrN3OS
Molecular Weight378.30 g/mol
Exact Mass377.02
IUPAC Name5-bromo-4-ethoxy-6-ethyl-2-phenylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCOc1nc(Sc2ccccc2)nc2[nH]c(CC)c(Br)c12
InChIInChI=1S/C16H16BrN3OS/c1-3-11-13(17)12-14(18-11)19-16(20-15(12)21-4-2)22-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,18,19,20)
InChIKeyBKMPWIQGZBKSAR-UHFFFAOYSA-N
XLogP4.83
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-ethoxy-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine
CID 52919639
4-(3-bromophenoxy)-2-(3-bromophenyl)sulfanyl-6-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 60023296
4-ethoxy-6-ethyl-2-(methylthio)-7H-pyrrolo[2,3-d]pyrimidine
CID 67034865
7-(Benzenesulfonyl)-4-ethoxy-6-ethyl-2-methylsulfanylpyrrolo[2,3-d]pyrimidine
CID 67035161
5-bromo-4-ethoxy-6-ethyl-2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidine
CID 89460528
3-[[5-bromo-6-ethyl-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]benzonitrile
CID 89470107
5-bromo-4-ethoxy-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine
CID 126550976
5-bromo-4-ethoxy-6-ethyl-N-phenyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 126551029
5-chloro-4-ethoxy-6-ethyl-2-(6-propylpyridazin-3-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidine
CID 147658842
(6-ethenyl-2-methylsulfanyl-4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)hydrazine
CID 178816393
5-(4-methoxyphenyl)sulfanyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 11231907
5-(2-methoxyphenyl)sulfanyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 11243544

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-ethoxy-6-ethyl-2-phenylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 5-bromo-4-ethoxy-6-ethyl-2-phenylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine (CID 158443056) is 5-bromo-4-ethoxy-6-ethyl-2-phenylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 5-bromo-4-ethoxy-6-ethyl-2-phenylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 5-bromo-4-ethoxy-6-ethyl-2-phenylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine is CCOc1nc(Sc2ccccc2)nc2[nH]c(CC)c(Br)c12.
What is the InChIKey of 5-bromo-4-ethoxy-6-ethyl-2-phenylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is BKMPWIQGZBKSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3OS/c1-3-11-13(17)12-14(18-11)19-16(20-15(12)21-4-2)22-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,18,19,20).
What are the key properties of 5-bromo-4-ethoxy-6-ethyl-2-phenylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine?
5-bromo-4-ethoxy-6-ethyl-2-phenylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 378.30 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-ethoxy-6-ethyl-2-phenylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 158443056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).