4-[1-[5-bromo-2-(4-cyanoanilino)-6-oxo-1H-pyrimidin-4-yl]ethyl]-3,5-dimethylbenzonitrile

C22H18BrN5O — CID 135519413

IUPAC4-[1-[5-bromo-2-(4-cyanoanilino)-6-oxo-1H-pyrimidin-4-yl]ethyl]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1C(C)c1nc(Nc2ccc(C#N)cc2)[nH]c(=O)c1Br
InChIInChI=1S/C22H18BrN5O/c1-12-8-16(11-25)9-13(2)18(12)14(3)20-19(23)21(29)28-22(27-20)26-17-6-4-15(10-24)5-7-17/h4-9,14H,1-3H3,(H2,26,27,28,29)
InChIKeyPTMMKOPDCIHDRV-UHFFFAOYSA-N
MW448.32 g/mol
LogP4.79
Rot. Bonds4

About 4-[1-[5-bromo-2-(4-cyanoanilino)-6-oxo-1H-pyrimidin-4-yl]ethyl]-3,5-dimethylbenzonitrile

4-[1-[5-bromo-2-(4-cyanoanilino)-6-oxo-1H-pyrimidin-4-yl]ethyl]-3,5-dimethylbenzonitrile (PubChem CID 135519413) has the molecular formula C22H18BrN5O and a molecular weight of 448.32 g/mol. Its IUPAC name is 4-[1-[5-bromo-2-(4-cyanoanilino)-6-oxo-1H-pyrimidin-4-yl]ethyl]-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[1-[5-bromo-2-(4-cyanoanilino)-6-oxo-1H-pyrimidin-4-yl]ethyl]-3,5-dimethylbenzonitrile
PubChem CID135519413
Molecular FormulaC22H18BrN5O
Molecular Weight448.32 g/mol
Exact Mass447.07
IUPAC Name4-[1-[5-bromo-2-(4-cyanoanilino)-6-oxo-1H-pyrimidin-4-yl]ethyl]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1C(C)c1nc(Nc2ccc(C#N)cc2)[nH]c(=O)c1Br
InChIInChI=1S/C22H18BrN5O/c1-12-8-16(11-25)9-13(2)18(12)14(3)20-19(23)21(29)28-22(27-20)26-17-6-4-15(10-24)5-7-17/h4-9,14H,1-3H3,(H2,26,27,28,29)
InChIKeyPTMMKOPDCIHDRV-UHFFFAOYSA-N
XLogP4.79
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[1-[5-bromo-2-(4-cyanoanilino)-6-oxo-1H-pyrimidin-4-yl]ethyl]-3,5-dimethylbenzonitrile with MolForge

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Related Compounds

4-[2-[2-(4-cyanoanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]propan-2-yl]-3,5-dimethylbenzonitrile
CID 135423302
4-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile
CID 91380344
4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile
CID 136740955
4-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile
CID 59762633
4-[(4-hydroxy-6-oxo-(4,5,6-13C3)1H-pyrimidin-2-yl)amino]benzonitrile
CID 71316163
2-anilino-5-bromo-4-ethyl-1H-pyrimidin-6-one
CID 136951885
4-[(3-bromo-4-methyl-2-pyridinyl)amino]benzonitrile
CID 106876502
4-[5-bromo-6-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 11751416
2-anilino-5-bromo-4-propyl-1H-pyrimidin-6-one
CID 135713587
5-(4-cyanoanilino)-2-methylbenzoic acid
CID 63652832
4-(4-fluoroanilino)-3-methylbenzonitrile
CID 54933992
4-[(4-methyl-3-pyridinyl)amino]benzonitrile
CID 55220100

Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-bromo-2-(4-cyanoanilino)-6-oxo-1H-pyrimidin-4-yl]ethyl]-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[1-[5-bromo-2-(4-cyanoanilino)-6-oxo-1H-pyrimidin-4-yl]ethyl]-3,5-dimethylbenzonitrile (CID 135519413) is 4-[1-[5-bromo-2-(4-cyanoanilino)-6-oxo-1H-pyrimidin-4-yl]ethyl]-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[1-[5-bromo-2-(4-cyanoanilino)-6-oxo-1H-pyrimidin-4-yl]ethyl]-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[1-[5-bromo-2-(4-cyanoanilino)-6-oxo-1H-pyrimidin-4-yl]ethyl]-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1C(C)c1nc(Nc2ccc(C#N)cc2)[nH]c(=O)c1Br.
What is the InChIKey of 4-[1-[5-bromo-2-(4-cyanoanilino)-6-oxo-1H-pyrimidin-4-yl]ethyl]-3,5-dimethylbenzonitrile?
The InChIKey is PTMMKOPDCIHDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN5O/c1-12-8-16(11-25)9-13(2)18(12)14(3)20-19(23)21(29)28-22(27-20)26-17-6-4-15(10-24)5-7-17/h4-9,14H,1-3H3,(H2,26,27,28,29).
What are the key properties of 4-[1-[5-bromo-2-(4-cyanoanilino)-6-oxo-1H-pyrimidin-4-yl]ethyl]-3,5-dimethylbenzonitrile?
4-[1-[5-bromo-2-(4-cyanoanilino)-6-oxo-1H-pyrimidin-4-yl]ethyl]-3,5-dimethylbenzonitrile has a molecular weight of 448.32 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-bromo-2-(4-cyanoanilino)-6-oxo-1H-pyrimidin-4-yl]ethyl]-3,5-dimethylbenzonitrile is sourced from PubChem (CID 135519413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).