N-(2,5-dichlorophenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide

C19H18Cl2N6O — CID 121168983

IUPACN-(2,5-dichlorophenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide
SMILESCc1cc(C)n(-c2cc(N3CC(C(=O)Nc4cc(Cl)ccc4Cl)C3)ncn2)n1
InChIInChI=1S/C19H18Cl2N6O/c1-11-5-12(2)27(25-11)18-7-17(22-10-23-18)26-8-13(9-26)19(28)24-16-6-14(20)3-4-15(16)21/h3-7,10,13H,8-9H2,1-2H3,(H,24,28)
InChIKeyQCPNHBJDBJKYSX-UHFFFAOYSA-N
MW417.30 g/mol
LogP3.66
Rot. Bonds4

About N-(2,5-dichlorophenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide

N-(2,5-dichlorophenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide (PubChem CID 121168983) has the molecular formula C19H18Cl2N6O and a molecular weight of 417.30 g/mol. Its IUPAC name is N-(2,5-dichlorophenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-(2,5-dichlorophenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide
PubChem CID121168983
Molecular FormulaC19H18Cl2N6O
Molecular Weight417.30 g/mol
Exact Mass416.09
IUPAC NameN-(2,5-dichlorophenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide
SMILESCc1cc(C)n(-c2cc(N3CC(C(=O)Nc4cc(Cl)ccc4Cl)C3)ncn2)n1
InChIInChI=1S/C19H18Cl2N6O/c1-11-5-12(2)27(25-11)18-7-17(22-10-23-18)26-8-13(9-26)19(28)24-16-6-14(20)3-4-15(16)21/h3-7,10,13H,8-9H2,1-2H3,(H,24,28)
InChIKeyQCPNHBJDBJKYSX-UHFFFAOYSA-N
XLogP3.66
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dichlorophenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide?
The IUPAC name of N-(2,5-dichlorophenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide (CID 121168983) is N-(2,5-dichlorophenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide.
What is the SMILES notation for N-(2,5-dichlorophenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide?
The canonical SMILES for N-(2,5-dichlorophenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide is Cc1cc(C)n(-c2cc(N3CC(C(=O)Nc4cc(Cl)ccc4Cl)C3)ncn2)n1.
What is the InChIKey of N-(2,5-dichlorophenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide?
The InChIKey is QCPNHBJDBJKYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N6O/c1-11-5-12(2)27(25-11)18-7-17(22-10-23-18)26-8-13(9-26)19(28)24-16-6-14(20)3-4-15(16)21/h3-7,10,13H,8-9H2,1-2H3,(H,24,28).
What are the key properties of N-(2,5-dichlorophenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide?
N-(2,5-dichlorophenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide has a molecular weight of 417.30 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dichlorophenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide is sourced from PubChem (CID 121168983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).