N-[5-(4-cyano-3,5-dimethylphenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpyrimidine-5-carboxamide

C23H26N4O2 — CID 163268092

IUPACN-[5-(4-cyano-3,5-dimethylphenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpyrimidine-5-carboxamide
SMILESCc1ncc(C(=O)NC2CC3CC(Oc4cc(C)c(C#N)c(C)c4)CC3C2)cn1
InChIInChI=1S/C23H26N4O2/c1-13-4-20(5-14(2)22(13)10-24)29-21-8-16-6-19(7-17(16)9-21)27-23(28)18-11-25-15(3)26-12-18/h4-5,11-12,16-17,19,21H,6-9H2,1-3H3,(H,27,28)
InChIKeyGDCINCBBUCLFNF-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.64
Rot. Bonds4

About N-[5-(4-cyano-3,5-dimethylphenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpyrimidine-5-carboxamide

N-[5-(4-cyano-3,5-dimethylphenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpyrimidine-5-carboxamide (PubChem CID 163268092) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is N-[5-(4-cyano-3,5-dimethylphenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[5-(4-cyano-3,5-dimethylphenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpyrimidine-5-carboxamide
PubChem CID163268092
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC NameN-[5-(4-cyano-3,5-dimethylphenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpyrimidine-5-carboxamide
SMILESCc1ncc(C(=O)NC2CC3CC(Oc4cc(C)c(C#N)c(C)c4)CC3C2)cn1
InChIInChI=1S/C23H26N4O2/c1-13-4-20(5-14(2)22(13)10-24)29-21-8-16-6-19(7-17(16)9-21)27-23(28)18-11-25-15(3)26-12-18/h4-5,11-12,16-17,19,21H,6-9H2,1-3H3,(H,27,28)
InChIKeyGDCINCBBUCLFNF-UHFFFAOYSA-N
XLogP3.64
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[5-(4-cyano-3,5-dimethylphenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1R,3R)-3-(4-cyano-3,5-dimethylphenoxy)cyclopentyl]-2-methylpyrimidine-5-carboxamide
CID 163267588
N-[2-(4-cyano-3,5-dimethylphenoxy)-2-azaspiro[3.3]heptan-6-yl]-2-propan-2-ylpyrimidine-5-carboxamide;ethane
CID 176984874
N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-methylpyrimidine-5-carboxamide
CID 170392060
N-[5-(3-bromo-4-cyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrimidine-2-carboxamide
CID 155219159
N-[5-(3-bromo-4-cyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]benzamide
CID 155219140
N-[5-(3-chloro-4-cyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyridine-2-carboxamide
CID 155219152
N-[5-[4-cyano-3-(trifluoromethyl)phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyridine-3-carboxamide
CID 155219142
N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-2-methylpyrimidine-5-carboxamide
CID 155642446
N-[4-(4-cyano-3-methylphenoxy)cyclohexyl]-3-propan-2-yl-1,2,4-triazine-6-carboxamide
CID 176985888
N-[4-[(5-bromo-6-cyano-3-pyridinyl)oxy]cyclohexyl]pyrimidine-5-carboxamide
CID 155219529
[4-[[3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoyl]amino]cyclohexyl]carbamic acid
CID 141280425
5-cyano-N-(3-methoxycyclobutyl)pyridine-2-carboxamide
CID 104578357

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-cyano-3,5-dimethylphenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpyrimidine-5-carboxamide?
The IUPAC name of N-[5-(4-cyano-3,5-dimethylphenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpyrimidine-5-carboxamide (CID 163268092) is N-[5-(4-cyano-3,5-dimethylphenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[5-(4-cyano-3,5-dimethylphenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpyrimidine-5-carboxamide?
The canonical SMILES for N-[5-(4-cyano-3,5-dimethylphenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpyrimidine-5-carboxamide is Cc1ncc(C(=O)NC2CC3CC(Oc4cc(C)c(C#N)c(C)c4)CC3C2)cn1.
What is the InChIKey of N-[5-(4-cyano-3,5-dimethylphenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpyrimidine-5-carboxamide?
The InChIKey is GDCINCBBUCLFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-13-4-20(5-14(2)22(13)10-24)29-21-8-16-6-19(7-17(16)9-21)27-23(28)18-11-25-15(3)26-12-18/h4-5,11-12,16-17,19,21H,6-9H2,1-3H3,(H,27,28).
What are the key properties of N-[5-(4-cyano-3,5-dimethylphenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpyrimidine-5-carboxamide?
N-[5-(4-cyano-3,5-dimethylphenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpyrimidine-5-carboxamide has a molecular weight of 390.49 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-cyano-3,5-dimethylphenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 163268092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).