2-[3-[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]piperidin-1-yl]propylamino]pyrimidine-4-carboxamide

C24H35N5O2 — CID 15670104

IUPAC2-[3-[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]piperidin-1-yl]propylamino]pyrimidine-4-carboxamide
SMILESCc1ccc(C(C)C)c(OCC2CCN(CCCNc3nccc(C(N)=O)n3)CC2)c1
InChIInChI=1S/C24H35N5O2/c1-17(2)20-6-5-18(3)15-22(20)31-16-19-8-13-29(14-9-19)12-4-10-26-24-27-11-7-21(28-24)23(25)30/h5-7,11,15,17,19H,4,8-10,12-14,16H2,1-3H3,(H2,25,30)(H,26,27,28)
InChIKeyRRFDDHSWUKMETB-UHFFFAOYSA-N
MW425.58 g/mol
LogP3.60
Rot. Bonds10

About 2-[3-[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]piperidin-1-yl]propylamino]pyrimidine-4-carboxamide

2-[3-[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]piperidin-1-yl]propylamino]pyrimidine-4-carboxamide (PubChem CID 15670104) has the molecular formula C24H35N5O2 and a molecular weight of 425.58 g/mol. Its IUPAC name is 2-[3-[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]piperidin-1-yl]propylamino]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[3-[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]piperidin-1-yl]propylamino]pyrimidine-4-carboxamide
PubChem CID15670104
Molecular FormulaC24H35N5O2
Molecular Weight425.58 g/mol
Exact Mass425.28
IUPAC Name2-[3-[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]piperidin-1-yl]propylamino]pyrimidine-4-carboxamide
SMILESCc1ccc(C(C)C)c(OCC2CCN(CCCNc3nccc(C(N)=O)n3)CC2)c1
InChIInChI=1S/C24H35N5O2/c1-17(2)20-6-5-18(3)15-22(20)31-16-19-8-13-29(14-9-19)12-4-10-26-24-27-11-7-21(28-24)23(25)30/h5-7,11,15,17,19H,4,8-10,12-14,16H2,1-3H3,(H2,25,30)(H,26,27,28)
InChIKeyRRFDDHSWUKMETB-UHFFFAOYSA-N
XLogP3.60
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]piperidin-1-yl]propylamino]pyrimidine-4-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]piperidin-1-yl]propylamino]pyrimidine-4-carboxamide?
The IUPAC name of 2-[3-[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]piperidin-1-yl]propylamino]pyrimidine-4-carboxamide (CID 15670104) is 2-[3-[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]piperidin-1-yl]propylamino]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[3-[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]piperidin-1-yl]propylamino]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[3-[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]piperidin-1-yl]propylamino]pyrimidine-4-carboxamide is Cc1ccc(C(C)C)c(OCC2CCN(CCCNc3nccc(C(N)=O)n3)CC2)c1.
What is the InChIKey of 2-[3-[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]piperidin-1-yl]propylamino]pyrimidine-4-carboxamide?
The InChIKey is RRFDDHSWUKMETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O2/c1-17(2)20-6-5-18(3)15-22(20)31-16-19-8-13-29(14-9-19)12-4-10-26-24-27-11-7-21(28-24)23(25)30/h5-7,11,15,17,19H,4,8-10,12-14,16H2,1-3H3,(H2,25,30)(H,26,27,28).
What are the key properties of 2-[3-[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]piperidin-1-yl]propylamino]pyrimidine-4-carboxamide?
2-[3-[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]piperidin-1-yl]propylamino]pyrimidine-4-carboxamide has a molecular weight of 425.58 g/mol, XLogP of 3.60, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]piperidin-1-yl]propylamino]pyrimidine-4-carboxamide is sourced from PubChem (CID 15670104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).