1-[(2Z,4E)-3-[2-(2,5-dichloropyrimidin-4-yl)ethyl]hepta-2,4-dien-4-yl]cyclopropane-1-carbaldehyde

C17H20Cl2N2O — CID 144572143

IUPAC1-[(2Z,4E)-3-[2-(2,5-dichloropyrimidin-4-yl)ethyl]hepta-2,4-dien-4-yl]cyclopropane-1-carbaldehyde
SMILESC/C=C(CCc1nc(Cl)ncc1Cl)\C(=C/CC)C1(C=O)CC1
InChIInChI=1S/C17H20Cl2N2O/c1-3-5-13(17(11-22)8-9-17)12(4-2)6-7-15-14(18)10-20-16(19)21-15/h4-5,10-11H,3,6-9H2,1-2H3/b12-4-,13-5+
InChIKeyNIYAQESKDTZAGZ-JBWWEBJPSA-N
MW339.27 g/mol
LogP4.98
Rot. Bonds7

About 1-[(2Z,4E)-3-[2-(2,5-dichloropyrimidin-4-yl)ethyl]hepta-2,4-dien-4-yl]cyclopropane-1-carbaldehyde

1-[(2Z,4E)-3-[2-(2,5-dichloropyrimidin-4-yl)ethyl]hepta-2,4-dien-4-yl]cyclopropane-1-carbaldehyde (PubChem CID 144572143) has the molecular formula C17H20Cl2N2O and a molecular weight of 339.27 g/mol. Its IUPAC name is 1-[(2Z,4E)-3-[2-(2,5-dichloropyrimidin-4-yl)ethyl]hepta-2,4-dien-4-yl]cyclopropane-1-carbaldehyde.

Molecular Properties

Compound Name1-[(2Z,4E)-3-[2-(2,5-dichloropyrimidin-4-yl)ethyl]hepta-2,4-dien-4-yl]cyclopropane-1-carbaldehyde
PubChem CID144572143
Molecular FormulaC17H20Cl2N2O
Molecular Weight339.27 g/mol
Exact Mass338.10
IUPAC Name1-[(2Z,4E)-3-[2-(2,5-dichloropyrimidin-4-yl)ethyl]hepta-2,4-dien-4-yl]cyclopropane-1-carbaldehyde
SMILESC/C=C(CCc1nc(Cl)ncc1Cl)\C(=C/CC)C1(C=O)CC1
InChIInChI=1S/C17H20Cl2N2O/c1-3-5-13(17(11-22)8-9-17)12(4-2)6-7-15-14(18)10-20-16(19)21-15/h4-5,10-11H,3,6-9H2,1-2H3/b12-4-,13-5+
InChIKeyNIYAQESKDTZAGZ-JBWWEBJPSA-N
XLogP4.98
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(2,5-Dichloropyrimidin-4-yl)propyl]-5-fluorocyclohexa-1,3-diene-1-carboxamide
CID 149966253
(2S)-2-[(2-chloropyrimidin-4-yl)methyl]octanal
CID 154717015
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-[(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
2-[6-[2-(2,5-Dichloropyrimidin-4-yl)ethyl]cyclohexa-1,5-dien-1-yl]propanamide
CID 144572145
1-[6-[2-(2,5-Dichloropyrimidin-4-yl)ethyl]cyclohexa-1,5-dien-1-yl]cyclopropane-1-carboxamide
CID 144572171
2-[6-[2-(2,5-Dichloropyrimidin-4-yl)ethyl]cyclohexa-1,3-dien-1-yl]acetamide
CID 164172477
1-[(2-Chloropyrimidin-4-yl)methyl]cyclopropane-1-carbaldehyde
CID 126997306

Frequently Asked Questions

What is the IUPAC name of 1-[(2Z,4E)-3-[2-(2,5-dichloropyrimidin-4-yl)ethyl]hepta-2,4-dien-4-yl]cyclopropane-1-carbaldehyde?
The IUPAC name of 1-[(2Z,4E)-3-[2-(2,5-dichloropyrimidin-4-yl)ethyl]hepta-2,4-dien-4-yl]cyclopropane-1-carbaldehyde (CID 144572143) is 1-[(2Z,4E)-3-[2-(2,5-dichloropyrimidin-4-yl)ethyl]hepta-2,4-dien-4-yl]cyclopropane-1-carbaldehyde.
What is the SMILES notation for 1-[(2Z,4E)-3-[2-(2,5-dichloropyrimidin-4-yl)ethyl]hepta-2,4-dien-4-yl]cyclopropane-1-carbaldehyde?
The canonical SMILES for 1-[(2Z,4E)-3-[2-(2,5-dichloropyrimidin-4-yl)ethyl]hepta-2,4-dien-4-yl]cyclopropane-1-carbaldehyde is C/C=C(CCc1nc(Cl)ncc1Cl)\C(=C/CC)C1(C=O)CC1.
What is the InChIKey of 1-[(2Z,4E)-3-[2-(2,5-dichloropyrimidin-4-yl)ethyl]hepta-2,4-dien-4-yl]cyclopropane-1-carbaldehyde?
The InChIKey is NIYAQESKDTZAGZ-JBWWEBJPSA-N. The full InChI is InChI=1S/C17H20Cl2N2O/c1-3-5-13(17(11-22)8-9-17)12(4-2)6-7-15-14(18)10-20-16(19)21-15/h4-5,10-11H,3,6-9H2,1-2H3/b12-4-,13-5+.
What are the key properties of 1-[(2Z,4E)-3-[2-(2,5-dichloropyrimidin-4-yl)ethyl]hepta-2,4-dien-4-yl]cyclopropane-1-carbaldehyde?
1-[(2Z,4E)-3-[2-(2,5-dichloropyrimidin-4-yl)ethyl]hepta-2,4-dien-4-yl]cyclopropane-1-carbaldehyde has a molecular weight of 339.27 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z,4E)-3-[2-(2,5-dichloropyrimidin-4-yl)ethyl]hepta-2,4-dien-4-yl]cyclopropane-1-carbaldehyde is sourced from PubChem (CID 144572143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).