4-(6-bromo-1,4-dimethyl-9H-carbazol-3-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C20H15BrN4OS — CID 168590118

IUPAC4-(6-bromo-1,4-dimethyl-9H-carbazol-3-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2cc(C)c3[nH]c4ccc(Br)cc4c3c2C)c(C#N)c(=O)[nH]1
InChIInChI=1S/C20H15BrN4OS/c1-9-6-12(18-14(8-22)19(26)25-20(24-18)27-3)10(2)16-13-7-11(21)4-5-15(13)23-17(9)16/h4-7,23H,1-3H3,(H,24,25,26)
InChIKeyMKSPUYBGPSOHEB-UHFFFAOYSA-N
MW439.34 g/mol
LogP5.04
Rot. Bonds2

About 4-(6-bromo-1,4-dimethyl-9H-carbazol-3-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-(6-bromo-1,4-dimethyl-9H-carbazol-3-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168590118) has the molecular formula C20H15BrN4OS and a molecular weight of 439.34 g/mol. Its IUPAC name is 4-(6-bromo-1,4-dimethyl-9H-carbazol-3-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(6-bromo-1,4-dimethyl-9H-carbazol-3-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168590118
Molecular FormulaC20H15BrN4OS
Molecular Weight439.34 g/mol
Exact Mass438.01
IUPAC Name4-(6-bromo-1,4-dimethyl-9H-carbazol-3-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2cc(C)c3[nH]c4ccc(Br)cc4c3c2C)c(C#N)c(=O)[nH]1
InChIInChI=1S/C20H15BrN4OS/c1-9-6-12(18-14(8-22)19(26)25-20(24-18)27-3)10(2)16-13-7-11(21)4-5-15(13)23-17(9)16/h4-7,23H,1-3H3,(H,24,25,26)
InChIKeyMKSPUYBGPSOHEB-UHFFFAOYSA-N
XLogP5.04
TPSA85.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.34
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Related Compounds

4-(5-bromo-2-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587482
4-(1-bromonaphthalen-2-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588929
4-(4-bromo-2-pyrrolidin-1-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590192
4-(5-bromo-2-hexoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588039
4-(2,3-difluoro-4-methylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588663
[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-4-methylphenyl]boronic acid
CID 168588207
4-(2-bromo-3,4,5-trimethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589054
4-(2,5-dimethoxy-4-methylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588245
4-(4-bromonaphthalen-2-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588926
4-(2,3-dibromo-4,5-diethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589269
4-(2-bromo-5-propan-2-yloxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588166
4-anthracen-9-yl-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587836

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-1,4-dimethyl-9H-carbazol-3-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(6-bromo-1,4-dimethyl-9H-carbazol-3-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168590118) is 4-(6-bromo-1,4-dimethyl-9H-carbazol-3-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(6-bromo-1,4-dimethyl-9H-carbazol-3-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(6-bromo-1,4-dimethyl-9H-carbazol-3-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2cc(C)c3[nH]c4ccc(Br)cc4c3c2C)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-(6-bromo-1,4-dimethyl-9H-carbazol-3-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is MKSPUYBGPSOHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4OS/c1-9-6-12(18-14(8-22)19(26)25-20(24-18)27-3)10(2)16-13-7-11(21)4-5-15(13)23-17(9)16/h4-7,23H,1-3H3,(H,24,25,26).
What are the key properties of 4-(6-bromo-1,4-dimethyl-9H-carbazol-3-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(6-bromo-1,4-dimethyl-9H-carbazol-3-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 439.34 g/mol, XLogP of 5.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-1,4-dimethyl-9H-carbazol-3-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168590118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).