[(3,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid

C37H45N5O3 — CID 69204176

IUPAC[(3,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid
SMILESCc1cc(C)cc(C(c2c(C)cc(C)cc2C)N(C(=O)O)c2ccnc(Nc3cccc(OCCCN4CCCCC4)c3)n2)c1
InChIInChI=1S/C37H45N5O3/c1-25-19-26(2)23-30(22-25)35(34-28(4)20-27(3)21-29(34)5)42(37(43)44)33-13-14-38-36(40-33)39-31-11-9-12-32(24-31)45-18-10-17-41-15-7-6-8-16-41/h9,11-14,19-24,35H,6-8,10,15-18H2,1-5H3,(H,43,44)(H,38,39,40)
InChIKeyUPZZCHPZQRAXNS-UHFFFAOYSA-N
MW607.80 g/mol
LogP8.29
Rot. Bonds11

About [(3,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid

[(3,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid (PubChem CID 69204176) has the molecular formula C37H45N5O3 and a molecular weight of 607.80 g/mol. Its IUPAC name is [(3,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[(3,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid
PubChem CID69204176
Molecular FormulaC37H45N5O3
Molecular Weight607.80 g/mol
Exact Mass607.35
IUPAC Name[(3,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid
SMILESCc1cc(C)cc(C(c2c(C)cc(C)cc2C)N(C(=O)O)c2ccnc(Nc3cccc(OCCCN4CCCCC4)c3)n2)c1
InChIInChI=1S/C37H45N5O3/c1-25-19-26(2)23-30(22-25)35(34-28(4)20-27(3)21-29(34)5)42(37(43)44)33-13-14-38-36(40-33)39-31-11-9-12-32(24-31)45-18-10-17-41-15-7-6-8-16-41/h9,11-14,19-24,35H,6-8,10,15-18H2,1-5H3,(H,43,44)(H,38,39,40)
InChIKeyUPZZCHPZQRAXNS-UHFFFAOYSA-N
XLogP8.29
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.80
LogP ≤ 58.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid 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 [(3,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid?
The IUPAC name of [(3,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid (CID 69204176) is [(3,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid.
What is the SMILES notation for [(3,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid?
The canonical SMILES for [(3,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid is Cc1cc(C)cc(C(c2c(C)cc(C)cc2C)N(C(=O)O)c2ccnc(Nc3cccc(OCCCN4CCCCC4)c3)n2)c1.
What is the InChIKey of [(3,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid?
The InChIKey is UPZZCHPZQRAXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N5O3/c1-25-19-26(2)23-30(22-25)35(34-28(4)20-27(3)21-29(34)5)42(37(43)44)33-13-14-38-36(40-33)39-31-11-9-12-32(24-31)45-18-10-17-41-15-7-6-8-16-41/h9,11-14,19-24,35H,6-8,10,15-18H2,1-5H3,(H,43,44)(H,38,39,40).
What are the key properties of [(3,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid?
[(3,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid has a molecular weight of 607.80 g/mol, XLogP of 8.29, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid is sourced from PubChem (CID 69204176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).