2-chloro-6-[4-[4-[2-(dimethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile

C22H18ClN7O — CID 135355194

IUPAC2-chloro-6-[4-[4-[2-(dimethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCN(C)c1ncc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(Cl)c3C#N)c2)cn1
InChIInChI=1S/C22H18ClN7O/c1-28(2)22-25-9-14(10-26-22)16-7-21(31)29(3)13-18(16)15-11-27-30(12-15)20-6-4-5-19(23)17(20)8-24/h4-7,9-13H,1-3H3
InChIKeyVEMBULFNBKYFJG-UHFFFAOYSA-N
MW431.89 g/mol
LogP3.29
Rot. Bonds4

About 2-chloro-6-[4-[4-[2-(dimethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile

2-chloro-6-[4-[4-[2-(dimethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile (PubChem CID 135355194) has the molecular formula C22H18ClN7O and a molecular weight of 431.89 g/mol. Its IUPAC name is 2-chloro-6-[4-[4-[2-(dimethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[4-[4-[2-(dimethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
PubChem CID135355194
Molecular FormulaC22H18ClN7O
Molecular Weight431.89 g/mol
Exact Mass431.13
IUPAC Name2-chloro-6-[4-[4-[2-(dimethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCN(C)c1ncc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(Cl)c3C#N)c2)cn1
InChIInChI=1S/C22H18ClN7O/c1-28(2)22-25-9-14(10-26-22)16-7-21(31)29(3)13-18(16)15-11-27-30(12-15)20-6-4-5-19(23)17(20)8-24/h4-7,9-13H,1-3H3
InChIKeyVEMBULFNBKYFJG-UHFFFAOYSA-N
XLogP3.29
TPSA92.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.89
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

CID 135355139
CID 135355139
CID 135355302
CID 135355302
CID 135355331
CID 135355331
CID 135355397
CID 135355397
CID 135355398
CID 135355398
CID 135355450
CID 135355450
CID 135355038
CID 135355038
CID 135355054
CID 135355054
CID 135355142
CID 135355142
CID 135355159
CID 135355159
CID 135355193
CID 135355193
CID 135355196
CID 135355196

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[4-[4-[2-(dimethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-chloro-6-[4-[4-[2-(dimethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile (CID 135355194) is 2-chloro-6-[4-[4-[2-(dimethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-6-[4-[4-[2-(dimethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-6-[4-[4-[2-(dimethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile is CN(C)c1ncc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(Cl)c3C#N)c2)cn1.
What is the InChIKey of 2-chloro-6-[4-[4-[2-(dimethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The InChIKey is VEMBULFNBKYFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN7O/c1-28(2)22-25-9-14(10-26-22)16-7-21(31)29(3)13-18(16)15-11-27-30(12-15)20-6-4-5-19(23)17(20)8-24/h4-7,9-13H,1-3H3.
What are the key properties of 2-chloro-6-[4-[4-[2-(dimethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
2-chloro-6-[4-[4-[2-(dimethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile has a molecular weight of 431.89 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[4-[4-[2-(dimethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 135355194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).