N-[2-(3-methylphenoxy)ethyl]-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxamide

C22H31N5O2 — CID 46445438

IUPACN-[2-(3-methylphenoxy)ethyl]-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxamide
SMILESCc1cccc(OCCNC(=O)N2CCN(c3cc(C)nc(C(C)C)n3)CC2)c1
InChIInChI=1S/C22H31N5O2/c1-16(2)21-24-18(4)15-20(25-21)26-9-11-27(12-10-26)22(28)23-8-13-29-19-7-5-6-17(3)14-19/h5-7,14-16H,8-13H2,1-4H3,(H,23,28)
InChIKeyHJEFTTAFMNPACG-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.13
Rot. Bonds6

About N-[2-(3-methylphenoxy)ethyl]-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxamide

N-[2-(3-methylphenoxy)ethyl]-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 46445438) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-[2-(3-methylphenoxy)ethyl]-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3-methylphenoxy)ethyl]-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxamide
PubChem CID46445438
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC NameN-[2-(3-methylphenoxy)ethyl]-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxamide
SMILESCc1cccc(OCCNC(=O)N2CCN(c3cc(C)nc(C(C)C)n3)CC2)c1
InChIInChI=1S/C22H31N5O2/c1-16(2)21-24-18(4)15-20(25-21)26-9-11-27(12-10-26)22(28)23-8-13-29-19-7-5-6-17(3)14-19/h5-7,14-16H,8-13H2,1-4H3,(H,23,28)
InChIKeyHJEFTTAFMNPACG-UHFFFAOYSA-N
XLogP3.13
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyethyl)-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 51074345
2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-N-(2-phenoxyethyl)acetamide
CID 34907773
4-(2-hydroxyphenyl)-N-[2-(3-methylphenoxy)ethyl]piperazine-1-carboxamide
CID 38151158
4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-N-[3-(2-pyrazol-1-ylethoxy)phenyl]piperazine-1-carboxamide
CID 55835823
4-(4-fluorophenyl)-N-[2-(3-methylphenoxy)ethyl]piperazine-1-carboxamide
CID 112969930
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 55457720
2-(3,4-dimethylphenoxy)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 26953586
N-(4-methoxyphenyl)-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 30938906
N-(furan-3-ylmethyl)-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 51085032
4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-N-[(3-nitrophenyl)methyl]piperazine-1-carboxamide
CID 86855251
N-(3-chlorophenyl)-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 27734883
[3-(difluoromethoxy)phenyl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 18289174

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylphenoxy)ethyl]-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of N-[2-(3-methylphenoxy)ethyl]-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxamide (CID 46445438) is N-[2-(3-methylphenoxy)ethyl]-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-[2-(3-methylphenoxy)ethyl]-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N-[2-(3-methylphenoxy)ethyl]-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxamide is Cc1cccc(OCCNC(=O)N2CCN(c3cc(C)nc(C(C)C)n3)CC2)c1.
What is the InChIKey of N-[2-(3-methylphenoxy)ethyl]-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxamide?
The InChIKey is HJEFTTAFMNPACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-16(2)21-24-18(4)15-20(25-21)26-9-11-27(12-10-26)22(28)23-8-13-29-19-7-5-6-17(3)14-19/h5-7,14-16H,8-13H2,1-4H3,(H,23,28).
What are the key properties of N-[2-(3-methylphenoxy)ethyl]-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxamide?
N-[2-(3-methylphenoxy)ethyl]-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxamide has a molecular weight of 397.52 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylphenoxy)ethyl]-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 46445438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).