N-[1-[(3-ethoxy-4-pentan-3-yloxyphenyl)methyl]piperidin-4-yl]-2-phenylpyrimidin-5-amine

C29H38N4O2 — CID 67197218

IUPACN-[1-[(3-ethoxy-4-pentan-3-yloxyphenyl)methyl]piperidin-4-yl]-2-phenylpyrimidin-5-amine
SMILESCCOc1cc(CN2CCC(Nc3cnc(-c4ccccc4)nc3)CC2)ccc1OC(CC)CC
InChIInChI=1S/C29H38N4O2/c1-4-26(5-2)35-27-13-12-22(18-28(27)34-6-3)21-33-16-14-24(15-17-33)32-25-19-30-29(31-20-25)23-10-8-7-9-11-23/h7-13,18-20,24,26,32H,4-6,14-17,21H2,1-3H3
InChIKeyXDLLTNLBKXEHQL-UHFFFAOYSA-N
MW474.65 g/mol
LogP6.19
Rot. Bonds11

About N-[1-[(3-ethoxy-4-pentan-3-yloxyphenyl)methyl]piperidin-4-yl]-2-phenylpyrimidin-5-amine

N-[1-[(3-ethoxy-4-pentan-3-yloxyphenyl)methyl]piperidin-4-yl]-2-phenylpyrimidin-5-amine (PubChem CID 67197218) has the molecular formula C29H38N4O2 and a molecular weight of 474.65 g/mol. Its IUPAC name is N-[1-[(3-ethoxy-4-pentan-3-yloxyphenyl)methyl]piperidin-4-yl]-2-phenylpyrimidin-5-amine.

Molecular Properties

Compound NameN-[1-[(3-ethoxy-4-pentan-3-yloxyphenyl)methyl]piperidin-4-yl]-2-phenylpyrimidin-5-amine
PubChem CID67197218
Molecular FormulaC29H38N4O2
Molecular Weight474.65 g/mol
Exact Mass474.30
IUPAC NameN-[1-[(3-ethoxy-4-pentan-3-yloxyphenyl)methyl]piperidin-4-yl]-2-phenylpyrimidin-5-amine
SMILESCCOc1cc(CN2CCC(Nc3cnc(-c4ccccc4)nc3)CC2)ccc1OC(CC)CC
InChIInChI=1S/C29H38N4O2/c1-4-26(5-2)35-27-13-12-22(18-28(27)34-6-3)21-33-16-14-24(15-17-33)32-25-19-30-29(31-20-25)23-10-8-7-9-11-23/h7-13,18-20,24,26,32H,4-6,14-17,21H2,1-3H3
InChIKeyXDLLTNLBKXEHQL-UHFFFAOYSA-N
XLogP6.19
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.65
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-[(3-ethoxy-4-pentan-3-yloxyphenyl)methyl]piperidin-4-yl]-2-phenylpyrimidin-5-amine with MolForge

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Related Compounds

N-[1-[(4-cyclopentyloxy-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-phenylpyrimidin-5-amine
CID 67198548
N-[1-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]pyridin-3-amine
CID 24826467
5-(3,4-dimethoxyphenyl)-N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine
CID 68787116
N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine
CID 68781049
N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]pyridin-3-amine
CID 24826627
6-[(3,4-diethoxyphenyl)methyl]-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24929977
N-[1-[(3-ethoxy-4-pentoxyphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine
CID 69151737
N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-5-propylpyrimidin-2-amine
CID 68779447
1-benzyl-N-(5-chloro-2-ethoxyphenyl)piperidin-4-amine
CID 113232473
5-bromo-N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]pyridin-2-amine
CID 24855078
N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-pyridin-3-ylpyrimidin-2-amine
CID 24872409
N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine
CID 67401908

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-ethoxy-4-pentan-3-yloxyphenyl)methyl]piperidin-4-yl]-2-phenylpyrimidin-5-amine?
The IUPAC name of N-[1-[(3-ethoxy-4-pentan-3-yloxyphenyl)methyl]piperidin-4-yl]-2-phenylpyrimidin-5-amine (CID 67197218) is N-[1-[(3-ethoxy-4-pentan-3-yloxyphenyl)methyl]piperidin-4-yl]-2-phenylpyrimidin-5-amine.
What is the SMILES notation for N-[1-[(3-ethoxy-4-pentan-3-yloxyphenyl)methyl]piperidin-4-yl]-2-phenylpyrimidin-5-amine?
The canonical SMILES for N-[1-[(3-ethoxy-4-pentan-3-yloxyphenyl)methyl]piperidin-4-yl]-2-phenylpyrimidin-5-amine is CCOc1cc(CN2CCC(Nc3cnc(-c4ccccc4)nc3)CC2)ccc1OC(CC)CC.
What is the InChIKey of N-[1-[(3-ethoxy-4-pentan-3-yloxyphenyl)methyl]piperidin-4-yl]-2-phenylpyrimidin-5-amine?
The InChIKey is XDLLTNLBKXEHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O2/c1-4-26(5-2)35-27-13-12-22(18-28(27)34-6-3)21-33-16-14-24(15-17-33)32-25-19-30-29(31-20-25)23-10-8-7-9-11-23/h7-13,18-20,24,26,32H,4-6,14-17,21H2,1-3H3.
What are the key properties of N-[1-[(3-ethoxy-4-pentan-3-yloxyphenyl)methyl]piperidin-4-yl]-2-phenylpyrimidin-5-amine?
N-[1-[(3-ethoxy-4-pentan-3-yloxyphenyl)methyl]piperidin-4-yl]-2-phenylpyrimidin-5-amine has a molecular weight of 474.65 g/mol, XLogP of 6.19, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-ethoxy-4-pentan-3-yloxyphenyl)methyl]piperidin-4-yl]-2-phenylpyrimidin-5-amine is sourced from PubChem (CID 67197218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).