N-[(2,3-dimethylphenoxy)methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide

C18H23N5O2 — CID 108878483

IUPACN-[(2,3-dimethylphenoxy)methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
SMILESCc1cccc(OCNC(=O)N2CCN(c3ncccn3)CC2)c1C
InChIInChI=1S/C18H23N5O2/c1-14-5-3-6-16(15(14)2)25-13-21-18(24)23-11-9-22(10-12-23)17-19-7-4-8-20-17/h3-8H,9-13H2,1-2H3,(H,21,24)
InChIKeyQSRLXBVOUQXBHS-UHFFFAOYSA-N
MW341.42 g/mol
LogP1.96
Rot. Bonds4

About N-[(2,3-dimethylphenoxy)methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide

N-[(2,3-dimethylphenoxy)methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide (PubChem CID 108878483) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is N-[(2,3-dimethylphenoxy)methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2,3-dimethylphenoxy)methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
PubChem CID108878483
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC NameN-[(2,3-dimethylphenoxy)methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
SMILESCc1cccc(OCNC(=O)N2CCN(c3ncccn3)CC2)c1C
InChIInChI=1S/C18H23N5O2/c1-14-5-3-6-16(15(14)2)25-13-21-18(24)23-11-9-22(10-12-23)17-19-7-4-8-20-17/h3-8H,9-13H2,1-2H3,(H,21,24)
InChIKeyQSRLXBVOUQXBHS-UHFFFAOYSA-N
XLogP1.96
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(2-aminoethyl)-N-[(2,3-dimethylphenoxy)methyl]piperazine-1-carboxamide
CID 108878343
N-[2-(2,6-dimethylphenoxy)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 112973312
4-pyrimidin-2-yl-N-[2-(2,3,6-trimethylphenoxy)ethyl]piperazine-1-carboxamide
CID 112974308
N-[(2-methylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108897251
4-(2,3-dimethylphenyl)-N-[(2-ethylphenoxy)methyl]piperazine-1-carboxamide;hydrochloride
CID 108893447
N-[(2,3-dimethylphenoxy)methyl]-3-methylpiperidine-1-carboxamide
CID 108878383
N-[(2,3-dimethylphenoxy)methyl]-2,6-dimethylmorpholine-4-carboxamide
CID 108878254
N-[(2-methoxyphenoxy)methyl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 108892372
N-[(4-methoxy-3-methylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 71934378
4-(2,3-dimethylphenyl)-N-[(4-methylphenoxy)methyl]piperazine-1-carboxamide;hydrochloride
CID 108893074
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 108531669
N-[(2,4-dimethylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 60551137

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethylphenoxy)methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide?
The IUPAC name of N-[(2,3-dimethylphenoxy)methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide (CID 108878483) is N-[(2,3-dimethylphenoxy)methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for N-[(2,3-dimethylphenoxy)methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide?
The canonical SMILES for N-[(2,3-dimethylphenoxy)methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide is Cc1cccc(OCNC(=O)N2CCN(c3ncccn3)CC2)c1C.
What is the InChIKey of N-[(2,3-dimethylphenoxy)methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide?
The InChIKey is QSRLXBVOUQXBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-14-5-3-6-16(15(14)2)25-13-21-18(24)23-11-9-22(10-12-23)17-19-7-4-8-20-17/h3-8H,9-13H2,1-2H3,(H,21,24).
What are the key properties of N-[(2,3-dimethylphenoxy)methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide?
N-[(2,3-dimethylphenoxy)methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide has a molecular weight of 341.42 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethylphenoxy)methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 108878483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).