N-benzyl-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-phenylazetidine-3-carboxamide

C26H26N6O — CID 121168993

IUPACN-benzyl-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-phenylazetidine-3-carboxamide
SMILESCc1cc(C)n(-c2cc(N3CC(C(=O)N(Cc4ccccc4)c4ccccc4)C3)ncn2)n1
InChIInChI=1S/C26H26N6O/c1-19-13-20(2)32(29-19)25-14-24(27-18-28-25)30-16-22(17-30)26(33)31(23-11-7-4-8-12-23)15-21-9-5-3-6-10-21/h3-14,18,22H,15-17H2,1-2H3
InChIKeyUODCAECPKZQGCM-UHFFFAOYSA-N
MW438.54 g/mol
LogP3.95
Rot. Bonds6

About N-benzyl-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-phenylazetidine-3-carboxamide

N-benzyl-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-phenylazetidine-3-carboxamide (PubChem CID 121168993) has the molecular formula C26H26N6O and a molecular weight of 438.54 g/mol. Its IUPAC name is N-benzyl-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-phenylazetidine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-phenylazetidine-3-carboxamide
PubChem CID121168993
Molecular FormulaC26H26N6O
Molecular Weight438.54 g/mol
Exact Mass438.22
IUPAC NameN-benzyl-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-phenylazetidine-3-carboxamide
SMILESCc1cc(C)n(-c2cc(N3CC(C(=O)N(Cc4ccccc4)c4ccccc4)C3)ncn2)n1
InChIInChI=1S/C26H26N6O/c1-19-13-20(2)32(29-19)25-14-24(27-18-28-25)30-16-22(17-30)26(33)31(23-11-7-4-8-12-23)15-21-9-5-3-6-10-21/h3-14,18,22H,15-17H2,1-2H3
InChIKeyUODCAECPKZQGCM-UHFFFAOYSA-N
XLogP3.95
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-phenylpiperidine-4-carboxamide
CID 90514300
[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 121169015
N-(2-benzamidoethyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide
CID 121169141
4-(4-benzylpiperazin-1-yl)-6-(3,5-dimethylpyrazol-1-yl)pyrimidine
CID 146074650
1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-(2-fluorophenyl)azetidine-3-carboxamide
CID 121168907
N-benzyl-N-phenyl-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600370
1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-(2-methylpropyl)azetidine-3-carboxamide
CID 121168871
1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-ethyl-N-phenylpiperidine-4-carboxamide
CID 90514309
N-(2,5-dichlorophenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide
CID 121168983
1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)azetidine-3-carboxamide
CID 121169118
N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide
CID 121169161
N-(4-carbamoylphenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide
CID 121168928

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-phenylazetidine-3-carboxamide?
The IUPAC name of N-benzyl-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-phenylazetidine-3-carboxamide (CID 121168993) is N-benzyl-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-phenylazetidine-3-carboxamide.
What is the SMILES notation for N-benzyl-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-phenylazetidine-3-carboxamide?
The canonical SMILES for N-benzyl-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-phenylazetidine-3-carboxamide is Cc1cc(C)n(-c2cc(N3CC(C(=O)N(Cc4ccccc4)c4ccccc4)C3)ncn2)n1.
What is the InChIKey of N-benzyl-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-phenylazetidine-3-carboxamide?
The InChIKey is UODCAECPKZQGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O/c1-19-13-20(2)32(29-19)25-14-24(27-18-28-25)30-16-22(17-30)26(33)31(23-11-7-4-8-12-23)15-21-9-5-3-6-10-21/h3-14,18,22H,15-17H2,1-2H3.
What are the key properties of N-benzyl-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-phenylazetidine-3-carboxamide?
N-benzyl-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-phenylazetidine-3-carboxamide has a molecular weight of 438.54 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-phenylazetidine-3-carboxamide is sourced from PubChem (CID 121168993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).