N-[1-[4-[2-(2-phenoxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]cyclopropanecarboxamide

C25H23N3O2 — CID 66635218

IUPACN-[1-[4-[2-(2-phenoxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]cyclopropanecarboxamide
SMILESCC(Cc1ccc(C#Cc2cnc(Oc3ccccc3)nc2)cc1)NC(=O)C1CC1
InChIInChI=1S/C25H23N3O2/c1-18(28-24(29)22-13-14-22)15-20-10-7-19(8-11-20)9-12-21-16-26-25(27-17-21)30-23-5-3-2-4-6-23/h2-8,10-11,16-18,22H,13-15H2,1H3,(H,28,29)
InChIKeyLJYZCTIIGBOAPQ-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.13
Rot. Bonds6

About N-[1-[4-[2-(2-phenoxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]cyclopropanecarboxamide

N-[1-[4-[2-(2-phenoxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]cyclopropanecarboxamide (PubChem CID 66635218) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[1-[4-[2-(2-phenoxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[1-[4-[2-(2-phenoxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]cyclopropanecarboxamide
PubChem CID66635218
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC NameN-[1-[4-[2-(2-phenoxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]cyclopropanecarboxamide
SMILESCC(Cc1ccc(C#Cc2cnc(Oc3ccccc3)nc2)cc1)NC(=O)C1CC1
InChIInChI=1S/C25H23N3O2/c1-18(28-24(29)22-13-14-22)15-20-10-7-19(8-11-20)9-12-21-16-26-25(27-17-21)30-23-5-3-2-4-6-23/h2-8,10-11,16-18,22H,13-15H2,1H3,(H,28,29)
InChIKeyLJYZCTIIGBOAPQ-UHFFFAOYSA-N
XLogP4.13
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[4-[2-(4-propan-2-ylphenyl)ethynyl]phenyl]propan-2-yl]cyclopropanecarboxamide
CID 90429490
methane;N-[(2S)-1-[4-[2-(6-phenoxy-3-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide
CID 159102988
4-ethyl-N-[(2S)-1-phenylpropan-2-yl]cyclohexane-1-carboxamide
CID 143582759
N-[(2S)-1-phenylpropan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
CID 59422599
N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]pyrrolidine-3-carboxamide
CID 66635147
N-[1-[4-[2-[2-(2-methoxyethoxy)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
CID 90429585
4-[1-(4-propan-2-ylphenyl)propan-2-ylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120692306
1-methyl-N-[1-(4-phenylphenyl)propan-2-yl]piperidine-4-carboxamide
CID 145353936
N-[1-[4-[2-(6-methoxy-3-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide
CID 66634983
N-[(2S)-4-phenylbutan-2-yl]cyclopropanecarboxamide
CID 844321
methyl N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]carbamate
CID 66634887
3-[[1-(2-phenoxyacetyl)piperidine-4-carbonyl]amino]butanoic acid
CID 119221159

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-(2-phenoxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[1-[4-[2-(2-phenoxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]cyclopropanecarboxamide (CID 66635218) is N-[1-[4-[2-(2-phenoxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[1-[4-[2-(2-phenoxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[1-[4-[2-(2-phenoxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]cyclopropanecarboxamide is CC(Cc1ccc(C#Cc2cnc(Oc3ccccc3)nc2)cc1)NC(=O)C1CC1.
What is the InChIKey of N-[1-[4-[2-(2-phenoxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]cyclopropanecarboxamide?
The InChIKey is LJYZCTIIGBOAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2/c1-18(28-24(29)22-13-14-22)15-20-10-7-19(8-11-20)9-12-21-16-26-25(27-17-21)30-23-5-3-2-4-6-23/h2-8,10-11,16-18,22H,13-15H2,1H3,(H,28,29).
What are the key properties of N-[1-[4-[2-(2-phenoxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]cyclopropanecarboxamide?
N-[1-[4-[2-(2-phenoxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]cyclopropanecarboxamide has a molecular weight of 397.48 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-(2-phenoxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 66635218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).