1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]phenyl]cyclopropane-1-carboxamide

C16H11Cl2N3O — CID 86712294

IUPAC1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]phenyl]cyclopropane-1-carboxamide
SMILESNC(=O)C1(c2ccccc2C#Cc2nc(Cl)ncc2Cl)CC1
InChIInChI=1S/C16H11Cl2N3O/c17-12-9-20-15(18)21-13(12)6-5-10-3-1-2-4-11(10)16(7-8-16)14(19)22/h1-4,9H,7-8H2,(H2,19,22)
InChIKeyRHWQROAAVHPQKJ-UHFFFAOYSA-N
MW332.19 g/mol
LogP2.70
Rot. Bonds2

About 1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]phenyl]cyclopropane-1-carboxamide

1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 86712294) has the molecular formula C16H11Cl2N3O and a molecular weight of 332.19 g/mol. Its IUPAC name is 1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]phenyl]cyclopropane-1-carboxamide
PubChem CID86712294
Molecular FormulaC16H11Cl2N3O
Molecular Weight332.19 g/mol
Exact Mass331.03
IUPAC Name1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]phenyl]cyclopropane-1-carboxamide
SMILESNC(=O)C1(c2ccccc2C#Cc2nc(Cl)ncc2Cl)CC1
InChIInChI=1S/C16H11Cl2N3O/c17-12-9-20-15(18)21-13(12)6-5-10-3-1-2-4-11(10)16(7-8-16)14(19)22/h1-4,9H,7-8H2,(H2,19,22)
InChIKeyRHWQROAAVHPQKJ-UHFFFAOYSA-N
XLogP2.70
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]phenyl]cyclopropane-1-carboxamide (CID 86712294) is 1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]phenyl]cyclopropane-1-carboxamide is NC(=O)C1(c2ccccc2C#Cc2nc(Cl)ncc2Cl)CC1.
What is the InChIKey of 1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is RHWQROAAVHPQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N3O/c17-12-9-20-15(18)21-13(12)6-5-10-3-1-2-4-11(10)16(7-8-16)14(19)22/h1-4,9H,7-8H2,(H2,19,22).
What are the key properties of 1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]phenyl]cyclopropane-1-carboxamide?
1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 332.19 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 86712294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).