N-(4-phenylmethoxyphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide

C23H21N7O2 — CID 121018252

IUPACN-(4-phenylmethoxyphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide
SMILESO=C(Nc1ccc(OCc2ccccc2)cc1)C1CN(c2cc(-n3cncn3)ncn2)C1
InChIInChI=1S/C23H21N7O2/c31-23(28-19-6-8-20(9-7-19)32-13-17-4-2-1-3-5-17)18-11-29(12-18)21-10-22(26-15-25-21)30-16-24-14-27-30/h1-10,14-16,18H,11-13H2,(H,28,31)
InChIKeyIPIFCBTXNPBSMD-UHFFFAOYSA-N
MW427.47 g/mol
LogP2.71
Rot. Bonds7

About N-(4-phenylmethoxyphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide

N-(4-phenylmethoxyphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide (PubChem CID 121018252) has the molecular formula C23H21N7O2 and a molecular weight of 427.47 g/mol. Its IUPAC name is N-(4-phenylmethoxyphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-phenylmethoxyphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide
PubChem CID121018252
Molecular FormulaC23H21N7O2
Molecular Weight427.47 g/mol
Exact Mass427.18
IUPAC NameN-(4-phenylmethoxyphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide
SMILESO=C(Nc1ccc(OCc2ccccc2)cc1)C1CN(c2cc(-n3cncn3)ncn2)C1
InChIInChI=1S/C23H21N7O2/c31-23(28-19-6-8-20(9-7-19)32-13-17-4-2-1-3-5-17)18-11-29(12-18)21-10-22(26-15-25-21)30-16-24-14-27-30/h1-10,14-16,18H,11-13H2,(H,28,31)
InChIKeyIPIFCBTXNPBSMD-UHFFFAOYSA-N
XLogP2.71
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-methoxyphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide
CID 121168353
N-(4-butylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide
CID 121168397
N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide
CID 121168588
N-(3-acetylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide
CID 121168361
N-[4-(2-acetamidoethoxy)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90600835
N-cyclopropyl-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide
CID 121168450
N-(2-phenoxyethyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 71810880
N-(4-phenoxyphenyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide
CID 121168173
N-tert-butyl-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide
CID 121168311
1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]azetidine-3-carboxamide
CID 121168465
1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 90600327
N-(4-propan-2-ylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600321

Frequently Asked Questions

What is the IUPAC name of N-(4-phenylmethoxyphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide?
The IUPAC name of N-(4-phenylmethoxyphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide (CID 121018252) is N-(4-phenylmethoxyphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide.
What is the SMILES notation for N-(4-phenylmethoxyphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide?
The canonical SMILES for N-(4-phenylmethoxyphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide is O=C(Nc1ccc(OCc2ccccc2)cc1)C1CN(c2cc(-n3cncn3)ncn2)C1.
What is the InChIKey of N-(4-phenylmethoxyphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide?
The InChIKey is IPIFCBTXNPBSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O2/c31-23(28-19-6-8-20(9-7-19)32-13-17-4-2-1-3-5-17)18-11-29(12-18)21-10-22(26-15-25-21)30-16-24-14-27-30/h1-10,14-16,18H,11-13H2,(H,28,31).
What are the key properties of N-(4-phenylmethoxyphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide?
N-(4-phenylmethoxyphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide has a molecular weight of 427.47 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenylmethoxyphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide is sourced from PubChem (CID 121018252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).