2-chloro-7-(2,4-difluorophenyl)-N-prop-2-enyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

C16H14ClF2N3 — CID 87096347

IUPAC2-chloro-7-(2,4-difluorophenyl)-N-prop-2-enyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
SMILESC=CCNc1nc(Cl)nc2c1CCC2c1ccc(F)cc1F
InChIInChI=1S/C16H14ClF2N3/c1-2-7-20-15-12-6-5-11(14(12)21-16(17)22-15)10-4-3-9(18)8-13(10)19/h2-4,8,11H,1,5-7H2,(H,20,21,22)
InChIKeyBKNDKEXIYLZGTQ-UHFFFAOYSA-N
MW321.76 g/mol
LogP4.08
Rot. Bonds4

About 2-chloro-7-(2,4-difluorophenyl)-N-prop-2-enyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

2-chloro-7-(2,4-difluorophenyl)-N-prop-2-enyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine (PubChem CID 87096347) has the molecular formula C16H14ClF2N3 and a molecular weight of 321.76 g/mol. Its IUPAC name is 2-chloro-7-(2,4-difluorophenyl)-N-prop-2-enyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-7-(2,4-difluorophenyl)-N-prop-2-enyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
PubChem CID87096347
Molecular FormulaC16H14ClF2N3
Molecular Weight321.76 g/mol
Exact Mass321.08
IUPAC Name2-chloro-7-(2,4-difluorophenyl)-N-prop-2-enyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
SMILESC=CCNc1nc(Cl)nc2c1CCC2c1ccc(F)cc1F
InChIInChI=1S/C16H14ClF2N3/c1-2-7-20-15-12-6-5-11(14(12)21-16(17)22-15)10-4-3-9(18)8-13(10)19/h2-4,8,11H,1,5-7H2,(H,20,21,22)
InChIKeyBKNDKEXIYLZGTQ-UHFFFAOYSA-N
XLogP4.08
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-(2,4-difluorophenyl)-N-prop-2-enyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?
The IUPAC name of 2-chloro-7-(2,4-difluorophenyl)-N-prop-2-enyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine (CID 87096347) is 2-chloro-7-(2,4-difluorophenyl)-N-prop-2-enyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-7-(2,4-difluorophenyl)-N-prop-2-enyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-7-(2,4-difluorophenyl)-N-prop-2-enyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine is C=CCNc1nc(Cl)nc2c1CCC2c1ccc(F)cc1F.
What is the InChIKey of 2-chloro-7-(2,4-difluorophenyl)-N-prop-2-enyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?
The InChIKey is BKNDKEXIYLZGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF2N3/c1-2-7-20-15-12-6-5-11(14(12)21-16(17)22-15)10-4-3-9(18)8-13(10)19/h2-4,8,11H,1,5-7H2,(H,20,21,22).
What are the key properties of 2-chloro-7-(2,4-difluorophenyl)-N-prop-2-enyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?
2-chloro-7-(2,4-difluorophenyl)-N-prop-2-enyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine has a molecular weight of 321.76 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-(2,4-difluorophenyl)-N-prop-2-enyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine is sourced from PubChem (CID 87096347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).