methyl N-[1-[4-[2-(2-propoxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]carbamate

C20H23N3O3 — CID 90429586

IUPACmethyl N-[1-[4-[2-(2-propoxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]carbamate
SMILESCCCOc1ncc(C#Cc2ccc(CC(C)NC(=O)OC)cc2)cn1
InChIInChI=1S/C20H23N3O3/c1-4-11-26-19-21-13-18(14-22-19)10-7-16-5-8-17(9-6-16)12-15(2)23-20(24)25-3/h5-6,8-9,13-15H,4,11-12H2,1-3H3,(H,23,24)
InChIKeyHPRMHODLHXJZPF-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.95
Rot. Bonds6

About methyl N-[1-[4-[2-(2-propoxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]carbamate

methyl N-[1-[4-[2-(2-propoxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]carbamate (PubChem CID 90429586) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl N-[1-[4-[2-(2-propoxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[4-[2-(2-propoxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]carbamate
PubChem CID90429586
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Namemethyl N-[1-[4-[2-(2-propoxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]carbamate
SMILESCCCOc1ncc(C#Cc2ccc(CC(C)NC(=O)OC)cc2)cn1
InChIInChI=1S/C20H23N3O3/c1-4-11-26-19-21-13-18(14-22-19)10-7-16-5-8-17(9-6-16)12-15(2)23-20(24)25-3/h5-6,8-9,13-15H,4,11-12H2,1-3H3,(H,23,24)
InChIKeyHPRMHODLHXJZPF-UHFFFAOYSA-N
XLogP2.95
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[4-[2-(2-propoxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[4-[2-(2-propoxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]carbamate (CID 90429586) is methyl N-[1-[4-[2-(2-propoxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[4-[2-(2-propoxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[4-[2-(2-propoxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]carbamate is CCCOc1ncc(C#Cc2ccc(CC(C)NC(=O)OC)cc2)cn1.
What is the InChIKey of methyl N-[1-[4-[2-(2-propoxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]carbamate?
The InChIKey is HPRMHODLHXJZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-4-11-26-19-21-13-18(14-22-19)10-7-16-5-8-17(9-6-16)12-15(2)23-20(24)25-3/h5-6,8-9,13-15H,4,11-12H2,1-3H3,(H,23,24).
What are the key properties of methyl N-[1-[4-[2-(2-propoxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]carbamate?
methyl N-[1-[4-[2-(2-propoxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]carbamate has a molecular weight of 353.42 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[4-[2-(2-propoxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 90429586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).