2-[[3-chloro-2-(4-hydroxyphenyl)-4-oxoazetidin-1-yl]amino]-4-(4-chlorophenyl)-1-methyl-6-oxopyrimidine-5-carbonitrile

C21H15Cl2N5O3 — CID 10874142

IUPAC2-[[3-chloro-2-(4-hydroxyphenyl)-4-oxoazetidin-1-yl]amino]-4-(4-chlorophenyl)-1-methyl-6-oxopyrimidine-5-carbonitrile
SMILESCn1c(NN2C(=O)C(Cl)C2c2ccc(O)cc2)nc(-c2ccc(Cl)cc2)c(C#N)c1=O
InChIInChI=1S/C21H15Cl2N5O3/c1-27-19(30)15(10-24)17(11-2-6-13(22)7-3-11)25-21(27)26-28-18(16(23)20(28)31)12-4-8-14(29)9-5-12/h2-9,16,18,29H,1H3,(H,25,26)
InChIKeyMAFVZKJRRNULTK-UHFFFAOYSA-N
MW456.29 g/mol
LogP3.20
Rot. Bonds4

About 2-[[3-chloro-2-(4-hydroxyphenyl)-4-oxoazetidin-1-yl]amino]-4-(4-chlorophenyl)-1-methyl-6-oxopyrimidine-5-carbonitrile

2-[[3-chloro-2-(4-hydroxyphenyl)-4-oxoazetidin-1-yl]amino]-4-(4-chlorophenyl)-1-methyl-6-oxopyrimidine-5-carbonitrile (PubChem CID 10874142) has the molecular formula C21H15Cl2N5O3 and a molecular weight of 456.29 g/mol. Its IUPAC name is 2-[[3-chloro-2-(4-hydroxyphenyl)-4-oxoazetidin-1-yl]amino]-4-(4-chlorophenyl)-1-methyl-6-oxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[3-chloro-2-(4-hydroxyphenyl)-4-oxoazetidin-1-yl]amino]-4-(4-chlorophenyl)-1-methyl-6-oxopyrimidine-5-carbonitrile
PubChem CID10874142
Molecular FormulaC21H15Cl2N5O3
Molecular Weight456.29 g/mol
Exact Mass455.06
IUPAC Name2-[[3-chloro-2-(4-hydroxyphenyl)-4-oxoazetidin-1-yl]amino]-4-(4-chlorophenyl)-1-methyl-6-oxopyrimidine-5-carbonitrile
SMILESCn1c(NN2C(=O)C(Cl)C2c2ccc(O)cc2)nc(-c2ccc(Cl)cc2)c(C#N)c1=O
InChIInChI=1S/C21H15Cl2N5O3/c1-27-19(30)15(10-24)17(11-2-6-13(22)7-3-11)25-21(27)26-28-18(16(23)20(28)31)12-4-8-14(29)9-5-12/h2-9,16,18,29H,1H3,(H,25,26)
InChIKeyMAFVZKJRRNULTK-UHFFFAOYSA-N
XLogP3.20
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.29
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-[4-(1,3-benzodioxol-5-yl)-5-cyano-1-methyl-6-oxopyrimidin-2-yl]acetohydrazide
CID 13381290
4-(4-chlorophenyl)-2-methyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 139921187
4-(4-methoxyphenyl)-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1-methyl-6-oxopyrimidine-5-carbonitrile
CID 10668060
N-[3-chloro-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]-2-(4-chlorophenyl)acetamide
CID 25023378
8-(4-chlorophenyl)-3-(3-methylphenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile
CID 50900112
4-(4-methoxyphenyl)-1-methyl-6-oxo-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile
CID 10813400
4-(2-fluorophenyl)-2-hydrazinyl-1-methyl-6-oxopyrimidine-5-carbonitrile
CID 53230973
4-(4-chlorophenyl)-2-(2-methylprop-2-enylsulfanyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135667136
[1-[5-cyano-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamic acid
CID 140869129
3-(4-bromophenyl)-8-(4-chlorophenyl)-6-oxo-2,4-dihydropyrimido[2,1-b][1,3,5]thiadiazine-7-carbonitrile
CID 50900017
4-(furan-2-yl)-2-hydrazinyl-1-methyl-6-oxopyrimidine-5-carbonitrile
CID 45028806
4-(4-chlorophenyl)-2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135667133

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-2-(4-hydroxyphenyl)-4-oxoazetidin-1-yl]amino]-4-(4-chlorophenyl)-1-methyl-6-oxopyrimidine-5-carbonitrile?
The IUPAC name of 2-[[3-chloro-2-(4-hydroxyphenyl)-4-oxoazetidin-1-yl]amino]-4-(4-chlorophenyl)-1-methyl-6-oxopyrimidine-5-carbonitrile (CID 10874142) is 2-[[3-chloro-2-(4-hydroxyphenyl)-4-oxoazetidin-1-yl]amino]-4-(4-chlorophenyl)-1-methyl-6-oxopyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[3-chloro-2-(4-hydroxyphenyl)-4-oxoazetidin-1-yl]amino]-4-(4-chlorophenyl)-1-methyl-6-oxopyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[3-chloro-2-(4-hydroxyphenyl)-4-oxoazetidin-1-yl]amino]-4-(4-chlorophenyl)-1-methyl-6-oxopyrimidine-5-carbonitrile is Cn1c(NN2C(=O)C(Cl)C2c2ccc(O)cc2)nc(-c2ccc(Cl)cc2)c(C#N)c1=O.
What is the InChIKey of 2-[[3-chloro-2-(4-hydroxyphenyl)-4-oxoazetidin-1-yl]amino]-4-(4-chlorophenyl)-1-methyl-6-oxopyrimidine-5-carbonitrile?
The InChIKey is MAFVZKJRRNULTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N5O3/c1-27-19(30)15(10-24)17(11-2-6-13(22)7-3-11)25-21(27)26-28-18(16(23)20(28)31)12-4-8-14(29)9-5-12/h2-9,16,18,29H,1H3,(H,25,26).
What are the key properties of 2-[[3-chloro-2-(4-hydroxyphenyl)-4-oxoazetidin-1-yl]amino]-4-(4-chlorophenyl)-1-methyl-6-oxopyrimidine-5-carbonitrile?
2-[[3-chloro-2-(4-hydroxyphenyl)-4-oxoazetidin-1-yl]amino]-4-(4-chlorophenyl)-1-methyl-6-oxopyrimidine-5-carbonitrile has a molecular weight of 456.29 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-2-(4-hydroxyphenyl)-4-oxoazetidin-1-yl]amino]-4-(4-chlorophenyl)-1-methyl-6-oxopyrimidine-5-carbonitrile is sourced from PubChem (CID 10874142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).