4-chloro-2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine

C13H11Cl2FN2 — CID 143207188

IUPAC4-chloro-2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine
SMILESC=C(Cl)/C=C(\C(=C)F)c1nc(Cl)c2c(n1)CCC2
InChIInChI=1S/C13H11Cl2FN2/c1-7(14)6-10(8(2)16)13-17-11-5-3-4-9(11)12(15)18-13/h6H,1-5H2/b10-6+
InChIKeyOUKLVMNLSHLOHS-UXBLZVDNSA-N
MW285.15 g/mol
LogP4.24
Rot. Bonds3

About 4-chloro-2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine

4-chloro-2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine (PubChem CID 143207188) has the molecular formula C13H11Cl2FN2 and a molecular weight of 285.15 g/mol. Its IUPAC name is 4-chloro-2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine
PubChem CID143207188
Molecular FormulaC13H11Cl2FN2
Molecular Weight285.15 g/mol
Exact Mass284.03
IUPAC Name4-chloro-2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine
SMILESC=C(Cl)/C=C(\C(=C)F)c1nc(Cl)c2c(n1)CCC2
InChIInChI=1S/C13H11Cl2FN2/c1-7(14)6-10(8(2)16)13-17-11-5-3-4-9(11)12(15)18-13/h6H,1-5H2/b10-6+
InChIKeyOUKLVMNLSHLOHS-UXBLZVDNSA-N
XLogP4.24
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.15
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-5H,6H,7H-cyclopenta(d)pyrimidine
CID 231331
4-chloro-2-methyl-5H,6H,7H-cyclopenta(d)pyrimidine
CID 351135
2,4-dichloro-7,7-dimethyl-5H,6H,7H-cyclopenta(d)pyrimidine
CID 79863309
2,4-dichloro-6,6-dimethyl-5H,6H,7H-cyclopenta[d]pyrimidine
CID 84682407
4-Chloro-2,6-dimethyl-5-(prop-2-en-1-yl)pyrimidine
CID 12860322
2,4-Dichloro-5,6-diethylpyrimidine
CID 22951070
5-Butyl-4-chloro-6-methyl-2-(trifluoromethyl)pyrimidine
CID 15232881
4-Chloro-6-methyl-5-propyl-2-(trifluoromethyl)pyrimidine
CID 15232882
4-Chloro-6-methyl-5-prop-2-enyl-2-(trifluoromethyl)pyrimidine
CID 19009717
4-chloro-7-fluoro-5,6-dihydro-7H-cyclopenta[d]pyrimidine
CID 19968899
4-chloro-2-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 59362945
4-chloro-2-(4-chloro-3,5-difluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 59686246

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
The IUPAC name of 4-chloro-2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine (CID 143207188) is 4-chloro-2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine.
What is the SMILES notation for 4-chloro-2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
The canonical SMILES for 4-chloro-2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine is C=C(Cl)/C=C(\C(=C)F)c1nc(Cl)c2c(n1)CCC2.
What is the InChIKey of 4-chloro-2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
The InChIKey is OUKLVMNLSHLOHS-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H11Cl2FN2/c1-7(14)6-10(8(2)16)13-17-11-5-3-4-9(11)12(15)18-13/h6H,1-5H2/b10-6+.
What are the key properties of 4-chloro-2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
4-chloro-2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine has a molecular weight of 285.15 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine is sourced from PubChem (CID 143207188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).