N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-(2-tert-butyl-4-methylphenoxy)propanamide

C29H37N5O2 — CID 90545630

IUPACN-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-(2-tert-butyl-4-methylphenoxy)propanamide
SMILESCc1ccc(OC(C)C(=O)Nc2cc(N3CCN(Cc4ccccc4)CC3)ncn2)c(C(C)(C)C)c1
InChIInChI=1S/C29H37N5O2/c1-21-11-12-25(24(17-21)29(3,4)5)36-22(2)28(35)32-26-18-27(31-20-30-26)34-15-13-33(14-16-34)19-23-9-7-6-8-10-23/h6-12,17-18,20,22H,13-16,19H2,1-5H3,(H,30,31,32,35)
InChIKeyAFODMAWJCBNGJH-UHFFFAOYSA-N
MW487.65 g/mol
LogP4.81
Rot. Bonds7

About N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-(2-tert-butyl-4-methylphenoxy)propanamide

N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-(2-tert-butyl-4-methylphenoxy)propanamide (PubChem CID 90545630) has the molecular formula C29H37N5O2 and a molecular weight of 487.65 g/mol. Its IUPAC name is N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-(2-tert-butyl-4-methylphenoxy)propanamide.

Molecular Properties

Compound NameN-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-(2-tert-butyl-4-methylphenoxy)propanamide
PubChem CID90545630
Molecular FormulaC29H37N5O2
Molecular Weight487.65 g/mol
Exact Mass487.29
IUPAC NameN-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-(2-tert-butyl-4-methylphenoxy)propanamide
SMILESCc1ccc(OC(C)C(=O)Nc2cc(N3CCN(Cc4ccccc4)CC3)ncn2)c(C(C)(C)C)c1
InChIInChI=1S/C29H37N5O2/c1-21-11-12-25(24(17-21)29(3,4)5)36-22(2)28(35)32-26-18-27(31-20-30-26)34-15-13-33(14-16-34)19-23-9-7-6-8-10-23/h6-12,17-18,20,22H,13-16,19H2,1-5H3,(H,30,31,32,35)
InChIKeyAFODMAWJCBNGJH-UHFFFAOYSA-N
XLogP4.81
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-(3-methylphenyl)acetamide
CID 90545602
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-methylphenyl)urea
CID 71795030
2-(2,5-dimethylphenoxy)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]propanamide
CID 90543818
N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2-phenoxypropanamide
CID 90543811
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-cyclohexylurea
CID 90545849
2-(2-chlorophenoxy)-N-(6-morpholin-4-ylpyrimidin-4-yl)propanamide
CID 90544210
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-phenoxyethyl)urea
CID 90545898
(2R)-1-(4-benzylpiperazin-1-yl)-3-(2-tert-butyl-4-methylphenoxy)propan-2-ol
CID 34065349
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(3-fluoro-4-methylphenyl)urea
CID 90545857
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-thiophen-2-ylurea
CID 71795031
N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90545806
N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-(3-chlorophenoxy)acetamide
CID 90545647

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-(2-tert-butyl-4-methylphenoxy)propanamide?
The IUPAC name of N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-(2-tert-butyl-4-methylphenoxy)propanamide (CID 90545630) is N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-(2-tert-butyl-4-methylphenoxy)propanamide.
What is the SMILES notation for N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-(2-tert-butyl-4-methylphenoxy)propanamide?
The canonical SMILES for N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-(2-tert-butyl-4-methylphenoxy)propanamide is Cc1ccc(OC(C)C(=O)Nc2cc(N3CCN(Cc4ccccc4)CC3)ncn2)c(C(C)(C)C)c1.
What is the InChIKey of N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-(2-tert-butyl-4-methylphenoxy)propanamide?
The InChIKey is AFODMAWJCBNGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O2/c1-21-11-12-25(24(17-21)29(3,4)5)36-22(2)28(35)32-26-18-27(31-20-30-26)34-15-13-33(14-16-34)19-23-9-7-6-8-10-23/h6-12,17-18,20,22H,13-16,19H2,1-5H3,(H,30,31,32,35).
What are the key properties of N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-(2-tert-butyl-4-methylphenoxy)propanamide?
N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-(2-tert-butyl-4-methylphenoxy)propanamide has a molecular weight of 487.65 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-(2-tert-butyl-4-methylphenoxy)propanamide is sourced from PubChem (CID 90545630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).