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

C17H21Cl2N3O — CID 144572125

IUPAC1-[(2E,4Z)-4-[2-(2,5-dichloropyrimidin-4-yl)ethyl]hepta-2,4-dien-3-yl]cyclopropane-1-carboxamide
SMILESC/C=C(C(=C/CC)\CCc1nc(Cl)ncc1Cl)/C1(C(N)=O)CC1
InChIInChI=1S/C17H21Cl2N3O/c1-3-5-11(12(4-2)17(8-9-17)15(20)23)6-7-14-13(18)10-21-16(19)22-14/h4-5,10H,3,6-9H2,1-2H3,(H2,20,23)/b11-5-,12-4+
InChIKeyBZDSTWCUJLWKLT-FYXNRHCTSA-N
MW354.28 g/mol
LogP4.26
Rot. Bonds7

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

1-[(2E,4Z)-4-[2-(2,5-dichloropyrimidin-4-yl)ethyl]hepta-2,4-dien-3-yl]cyclopropane-1-carboxamide (PubChem CID 144572125) has the molecular formula C17H21Cl2N3O and a molecular weight of 354.28 g/mol. Its IUPAC name is 1-[(2E,4Z)-4-[2-(2,5-dichloropyrimidin-4-yl)ethyl]hepta-2,4-dien-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[(2E,4Z)-4-[2-(2,5-dichloropyrimidin-4-yl)ethyl]hepta-2,4-dien-3-yl]cyclopropane-1-carboxamide
PubChem CID144572125
Molecular FormulaC17H21Cl2N3O
Molecular Weight354.28 g/mol
Exact Mass353.11
IUPAC Name1-[(2E,4Z)-4-[2-(2,5-dichloropyrimidin-4-yl)ethyl]hepta-2,4-dien-3-yl]cyclopropane-1-carboxamide
SMILESC/C=C(C(=C/CC)\CCc1nc(Cl)ncc1Cl)/C1(C(N)=O)CC1
InChIInChI=1S/C17H21Cl2N3O/c1-3-5-11(12(4-2)17(8-9-17)15(20)23)6-7-14-13(18)10-21-16(19)22-14/h4-5,10H,3,6-9H2,1-2H3,(H2,20,23)/b11-5-,12-4+
InChIKeyBZDSTWCUJLWKLT-FYXNRHCTSA-N
XLogP4.26
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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
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
(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
2-[6-[2-(2,5-Dichloropyrimidin-4-yl)ethynyl]cyclohexa-1,5-dien-1-yl]-2-methylpropanamide
CID 144572152
1-[6-[2-(2,5-Dichloropyrimidin-4-yl)ethyl]cyclohexa-1,5-dien-1-yl]cyclopropane-1-carboxamide
CID 144572171

Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4Z)-4-[2-(2,5-dichloropyrimidin-4-yl)ethyl]hepta-2,4-dien-3-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[(2E,4Z)-4-[2-(2,5-dichloropyrimidin-4-yl)ethyl]hepta-2,4-dien-3-yl]cyclopropane-1-carboxamide (CID 144572125) is 1-[(2E,4Z)-4-[2-(2,5-dichloropyrimidin-4-yl)ethyl]hepta-2,4-dien-3-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[(2E,4Z)-4-[2-(2,5-dichloropyrimidin-4-yl)ethyl]hepta-2,4-dien-3-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[(2E,4Z)-4-[2-(2,5-dichloropyrimidin-4-yl)ethyl]hepta-2,4-dien-3-yl]cyclopropane-1-carboxamide is C/C=C(C(=C/CC)\CCc1nc(Cl)ncc1Cl)/C1(C(N)=O)CC1.
What is the InChIKey of 1-[(2E,4Z)-4-[2-(2,5-dichloropyrimidin-4-yl)ethyl]hepta-2,4-dien-3-yl]cyclopropane-1-carboxamide?
The InChIKey is BZDSTWCUJLWKLT-FYXNRHCTSA-N. The full InChI is InChI=1S/C17H21Cl2N3O/c1-3-5-11(12(4-2)17(8-9-17)15(20)23)6-7-14-13(18)10-21-16(19)22-14/h4-5,10H,3,6-9H2,1-2H3,(H2,20,23)/b11-5-,12-4+.
What are the key properties of 1-[(2E,4Z)-4-[2-(2,5-dichloropyrimidin-4-yl)ethyl]hepta-2,4-dien-3-yl]cyclopropane-1-carboxamide?
1-[(2E,4Z)-4-[2-(2,5-dichloropyrimidin-4-yl)ethyl]hepta-2,4-dien-3-yl]cyclopropane-1-carboxamide has a molecular weight of 354.28 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4Z)-4-[2-(2,5-dichloropyrimidin-4-yl)ethyl]hepta-2,4-dien-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 144572125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).