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

C18H25Cl2N3O — CID 144572142

IUPAC1-[(2Z,4E)-3-[2-(2,5-dichloropyrimidin-4-yl)ethyl]hepta-2,4-dien-4-yl]cyclopropane-1-carbaldehyde;methanamine
SMILESC/C=C(CCc1nc(Cl)ncc1Cl)\C(=C/CC)C1(C=O)CC1.CN
InChIInChI=1S/C17H20Cl2N2O.CH5N/c1-3-5-13(17(11-22)8-9-17)12(4-2)6-7-15-14(18)10-20-16(19)21-15;1-2/h4-5,10-11H,3,6-9H2,1-2H3;2H2,1H3/b12-4-,13-5+;
InChIKeyCZDSNAYWTAKLCA-QEHHFKCISA-N
MW370.32 g/mol
LogP4.55
Rot. Bonds7

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

1-[(2Z,4E)-3-[2-(2,5-dichloropyrimidin-4-yl)ethyl]hepta-2,4-dien-4-yl]cyclopropane-1-carbaldehyde;methanamine (PubChem CID 144572142) has the molecular formula C18H25Cl2N3O and a molecular weight of 370.32 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;methanamine.

Molecular Properties

Compound Name1-[(2Z,4E)-3-[2-(2,5-dichloropyrimidin-4-yl)ethyl]hepta-2,4-dien-4-yl]cyclopropane-1-carbaldehyde;methanamine
PubChem CID144572142
Molecular FormulaC18H25Cl2N3O
Molecular Weight370.32 g/mol
Exact Mass369.14
IUPAC Name1-[(2Z,4E)-3-[2-(2,5-dichloropyrimidin-4-yl)ethyl]hepta-2,4-dien-4-yl]cyclopropane-1-carbaldehyde;methanamine
SMILESC/C=C(CCc1nc(Cl)ncc1Cl)\C(=C/CC)C1(C=O)CC1.CN
InChIInChI=1S/C17H20Cl2N2O.CH5N/c1-3-5-13(17(11-22)8-9-17)12(4-2)6-7-15-14(18)10-20-16(19)21-15;1-2/h4-5,10-11H,3,6-9H2,1-2H3;2H2,1H3/b12-4-,13-5+;
InChIKeyCZDSNAYWTAKLCA-QEHHFKCISA-N
XLogP4.55
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
1-[2-[2-(2,5-Dichloropyrimidin-4-yl)ethyl]cyclopropyl]cyclopropane-1-carboxamide
CID 123341744
Amino-[1-[5-(2,5-dichloropyrimidin-4-yl)-3-methylidenepent-1-en-2-yl]cyclopropyl]methanol
CID 123379092
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
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-[8-[3-(5-Chloro-2-methylsulfanylpyrimidin-4-yl)propyl]cycloocta-2,4,7-trien-1-yl]propanamide
CID 163709663
2-[6-[2-(2,5-Dichloropyrimidin-4-yl)ethyl]cyclohexa-1,3-dien-1-yl]acetamide
CID 164172477
1-[(2Z,4E)-3-[2-(2,5-dichloropyrimidin-4-yl)ethyl]hepta-2,4-dien-4-yl]cyclopropane-1-carbaldehyde
CID 144572143

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;methanamine?
The IUPAC name of 1-[(2Z,4E)-3-[2-(2,5-dichloropyrimidin-4-yl)ethyl]hepta-2,4-dien-4-yl]cyclopropane-1-carbaldehyde;methanamine (CID 144572142) is 1-[(2Z,4E)-3-[2-(2,5-dichloropyrimidin-4-yl)ethyl]hepta-2,4-dien-4-yl]cyclopropane-1-carbaldehyde;methanamine.
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;methanamine?
The canonical SMILES for 1-[(2Z,4E)-3-[2-(2,5-dichloropyrimidin-4-yl)ethyl]hepta-2,4-dien-4-yl]cyclopropane-1-carbaldehyde;methanamine is C/C=C(CCc1nc(Cl)ncc1Cl)\C(=C/CC)C1(C=O)CC1.CN.
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;methanamine?
The InChIKey is CZDSNAYWTAKLCA-QEHHFKCISA-N. The full InChI is InChI=1S/C17H20Cl2N2O.CH5N/c1-3-5-13(17(11-22)8-9-17)12(4-2)6-7-15-14(18)10-20-16(19)21-15;1-2/h4-5,10-11H,3,6-9H2,1-2H3;2H2,1H3/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;methanamine?
1-[(2Z,4E)-3-[2-(2,5-dichloropyrimidin-4-yl)ethyl]hepta-2,4-dien-4-yl]cyclopropane-1-carbaldehyde;methanamine has a molecular weight of 370.32 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 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;methanamine is sourced from PubChem (CID 144572142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).