1-[6-[2-(2,5-dichloropyrimidin-4-yl)ethyl]cyclohexa-1,5-dien-1-yl]cyclopropane-1-carboxamide

C16H17Cl2N3O — CID 144572171

IUPAC1-[6-[2-(2,5-dichloropyrimidin-4-yl)ethyl]cyclohexa-1,5-dien-1-yl]cyclopropane-1-carboxamide
SMILESNC(=O)C1(C2=CCCC=C2CCc2nc(Cl)ncc2Cl)CC1
InChIInChI=1S/C16H17Cl2N3O/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/h3-4,9H,1-2,5-8H2,(H2,19,22)
InChIKeyAYBYWYMCSRTKDX-UHFFFAOYSA-N
MW338.24 g/mol
LogP3.63
Rot. Bonds5

About 1-[6-[2-(2,5-dichloropyrimidin-4-yl)ethyl]cyclohexa-1,5-dien-1-yl]cyclopropane-1-carboxamide

1-[6-[2-(2,5-dichloropyrimidin-4-yl)ethyl]cyclohexa-1,5-dien-1-yl]cyclopropane-1-carboxamide (PubChem CID 144572171) has the molecular formula C16H17Cl2N3O and a molecular weight of 338.24 g/mol. Its IUPAC name is 1-[6-[2-(2,5-dichloropyrimidin-4-yl)ethyl]cyclohexa-1,5-dien-1-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[6-[2-(2,5-dichloropyrimidin-4-yl)ethyl]cyclohexa-1,5-dien-1-yl]cyclopropane-1-carboxamide
PubChem CID144572171
Molecular FormulaC16H17Cl2N3O
Molecular Weight338.24 g/mol
Exact Mass337.07
IUPAC Name1-[6-[2-(2,5-dichloropyrimidin-4-yl)ethyl]cyclohexa-1,5-dien-1-yl]cyclopropane-1-carboxamide
SMILESNC(=O)C1(C2=CCCC=C2CCc2nc(Cl)ncc2Cl)CC1
InChIInChI=1S/C16H17Cl2N3O/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/h3-4,9H,1-2,5-8H2,(H2,19,22)
InChIKeyAYBYWYMCSRTKDX-UHFFFAOYSA-N
XLogP3.63
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.24
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[6-[2-(2,5-dichloropyrimidin-4-yl)ethyl]cyclohexa-1,5-dien-1-yl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

5-[3-(2,5-Dichloropyrimidin-4-yl)propyl]-5-fluorocyclohexa-1,3-diene-1-carboxamide
CID 149966253
1-(2-((2,5-Dichloropyrimidin-4-yl)ethynyl)phenyl)cyclopropanecarboxamide
CID 86712294
1-(2-(2-(2,5-Dichloropyrimidin-4-yl)ethyl)phenyl)cyclopropanecarboxamide
CID 86712295
2-(2-(2-(2,5-Dichloropyrimidin-4-yl)ethyl)phenyl)-2-methylpropanamide
CID 86712313
1-[1-[5-Chloro-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]ethyl]cyclopropane-1-carboxamide
CID 90039513
1-[2-[2-[5-chloro-2-[[(E)-3-methylpent-3-en-2-ylidene]amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
CID 123194517
1-[2-[2-(2,5-Dichloropyrimidin-4-yl)ethyl]cyclopropyl]cyclopropane-1-carboxamide
CID 123341744
1-[2-[1-(2,5-Dichloropyrimidin-4-yl)propyl]-1-methylcyclopropyl]ethanone
CID 123597799
1-(6-Chloropyrimidin-4-yl)cyclohexane-1-carboxamide;dihydrochloride
CID 140760757
1-[(2E,4Z)-4-[2-(2,5-dichloropyrimidin-4-yl)ethyl]hepta-2,4-dien-3-yl]cyclopropane-1-carboxamide
CID 144572125
(Z)-3-[(Z)-5-(2,5-dichloropyrimidin-4-yl)pent-2-en-3-yl]-2-methylhex-3-enamide
CID 144572132
1-[(2Z,4E)-3-[2-(2,5-dichloropyrimidin-4-yl)ethyl]hepta-2,4-dien-4-yl]cyclopropane-1-carbaldehyde;methanamine
CID 144572142

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(2,5-dichloropyrimidin-4-yl)ethyl]cyclohexa-1,5-dien-1-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[6-[2-(2,5-dichloropyrimidin-4-yl)ethyl]cyclohexa-1,5-dien-1-yl]cyclopropane-1-carboxamide (CID 144572171) is 1-[6-[2-(2,5-dichloropyrimidin-4-yl)ethyl]cyclohexa-1,5-dien-1-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[6-[2-(2,5-dichloropyrimidin-4-yl)ethyl]cyclohexa-1,5-dien-1-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[6-[2-(2,5-dichloropyrimidin-4-yl)ethyl]cyclohexa-1,5-dien-1-yl]cyclopropane-1-carboxamide is NC(=O)C1(C2=CCCC=C2CCc2nc(Cl)ncc2Cl)CC1.
What is the InChIKey of 1-[6-[2-(2,5-dichloropyrimidin-4-yl)ethyl]cyclohexa-1,5-dien-1-yl]cyclopropane-1-carboxamide?
The InChIKey is AYBYWYMCSRTKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N3O/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/h3-4,9H,1-2,5-8H2,(H2,19,22).
What are the key properties of 1-[6-[2-(2,5-dichloropyrimidin-4-yl)ethyl]cyclohexa-1,5-dien-1-yl]cyclopropane-1-carboxamide?
1-[6-[2-(2,5-dichloropyrimidin-4-yl)ethyl]cyclohexa-1,5-dien-1-yl]cyclopropane-1-carboxamide has a molecular weight of 338.24 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(2,5-dichloropyrimidin-4-yl)ethyl]cyclohexa-1,5-dien-1-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 144572171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).