2-[(3E)-4-chloropenta-1,3-dien-2-yl]-1,4-dihydropyrimidine

C9H11ClN2 — CID 123798047

IUPAC2-[(3E)-4-chloropenta-1,3-dien-2-yl]-1,4-dihydropyrimidine
SMILESC=C(/C=C(\C)Cl)C1=NCC=CN1
InChIInChI=1S/C9H11ClN2/c1-7(6-8(2)10)9-11-4-3-5-12-9/h3-4,6H,1,5H2,2H3,(H,11,12)/b8-6+
InChIKeyANOYAQWWBWQKAQ-SOFGYWHQSA-N
MW182.65 g/mol
LogP2.20
Rot. Bonds2

About 2-[(3E)-4-chloropenta-1,3-dien-2-yl]-1,4-dihydropyrimidine

2-[(3E)-4-chloropenta-1,3-dien-2-yl]-1,4-dihydropyrimidine (PubChem CID 123798047) has the molecular formula C9H11ClN2 and a molecular weight of 182.65 g/mol. Its IUPAC name is 2-[(3E)-4-chloropenta-1,3-dien-2-yl]-1,4-dihydropyrimidine.

Molecular Properties

Compound Name2-[(3E)-4-chloropenta-1,3-dien-2-yl]-1,4-dihydropyrimidine
PubChem CID123798047
Molecular FormulaC9H11ClN2
Molecular Weight182.65 g/mol
Exact Mass182.06
IUPAC Name2-[(3E)-4-chloropenta-1,3-dien-2-yl]-1,4-dihydropyrimidine
SMILESC=C(/C=C(\C)Cl)C1=NCC=CN1
InChIInChI=1S/C9H11ClN2/c1-7(6-8(2)10)9-11-4-3-5-12-9/h3-4,6H,1,5H2,2H3,(H,11,12)/b8-6+
InChIKeyANOYAQWWBWQKAQ-SOFGYWHQSA-N
XLogP2.20
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.65
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,6-Dihydro-7-azaindole
CID 70639991
(Z,2E)-2-(6-chloro-1H-pyrimidin-4-ylidene)pent-3-enimidoyl fluoride
CID 178151787
5-chloro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine
CID 89259806
(5R)-5-chloro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine
CID 89260859
(3Z)-4-(aminomethyl)-N-ethenyl-3-ethylidenepyrrol-2-amine
CID 89289290
(5Z)-N-ethenyl-5-ethylidene-3,4-dihydro-2H-pyridin-6-amine
CID 91246509
2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-diazacyclohepta-2,5,6-triene
CID 123196788
N-[(1E)-3-chloropenta-1,3-dienyl]-N'-[(1E)-2-[(dimethylamino)methyl]penta-1,3-dienyl]methanimidamide
CID 123255426
(2E)-N-(1-chloroethenyl)-N'-ethyl-2-methylocta-2,6-dienimidamide
CID 123286684
4-Chloro-6-ethyl-1,5-dihydropyrrolo[2,3-b]azepine
CID 123414169
(4Z)-N-ethenyl-4-ethylidene-2,3-dihydropyrrol-5-amine
CID 123900638
N-ethenyl-5-ethyl-2,3-dihydropyridin-6-amine
CID 123914489

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-4-chloropenta-1,3-dien-2-yl]-1,4-dihydropyrimidine?
The IUPAC name of 2-[(3E)-4-chloropenta-1,3-dien-2-yl]-1,4-dihydropyrimidine (CID 123798047) is 2-[(3E)-4-chloropenta-1,3-dien-2-yl]-1,4-dihydropyrimidine.
What is the SMILES notation for 2-[(3E)-4-chloropenta-1,3-dien-2-yl]-1,4-dihydropyrimidine?
The canonical SMILES for 2-[(3E)-4-chloropenta-1,3-dien-2-yl]-1,4-dihydropyrimidine is C=C(/C=C(\C)Cl)C1=NCC=CN1.
What is the InChIKey of 2-[(3E)-4-chloropenta-1,3-dien-2-yl]-1,4-dihydropyrimidine?
The InChIKey is ANOYAQWWBWQKAQ-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H11ClN2/c1-7(6-8(2)10)9-11-4-3-5-12-9/h3-4,6H,1,5H2,2H3,(H,11,12)/b8-6+.
What are the key properties of 2-[(3E)-4-chloropenta-1,3-dien-2-yl]-1,4-dihydropyrimidine?
2-[(3E)-4-chloropenta-1,3-dien-2-yl]-1,4-dihydropyrimidine has a molecular weight of 182.65 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-4-chloropenta-1,3-dien-2-yl]-1,4-dihydropyrimidine is sourced from PubChem (CID 123798047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).