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

C16H16ClN3 — CID 87096302

IUPAC2-chloro-7-phenyl-N-prop-2-enyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
SMILESC=CCNc1nc(Cl)nc2c1CCC2c1ccccc1
InChIInChI=1S/C16H16ClN3/c1-2-10-18-15-13-9-8-12(11-6-4-3-5-7-11)14(13)19-16(17)20-15/h2-7,12H,1,8-10H2,(H,18,19,20)
InChIKeyZABRVCSBGVYLLE-UHFFFAOYSA-N
MW285.78 g/mol
LogP3.81
Rot. Bonds4

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

2-chloro-7-phenyl-N-prop-2-enyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine (PubChem CID 87096302) has the molecular formula C16H16ClN3 and a molecular weight of 285.78 g/mol. Its IUPAC name is 2-chloro-7-phenyl-N-prop-2-enyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-7-phenyl-N-prop-2-enyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
PubChem CID87096302
Molecular FormulaC16H16ClN3
Molecular Weight285.78 g/mol
Exact Mass285.10
IUPAC Name2-chloro-7-phenyl-N-prop-2-enyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
SMILESC=CCNc1nc(Cl)nc2c1CCC2c1ccccc1
InChIInChI=1S/C16H16ClN3/c1-2-10-18-15-13-9-8-12(11-6-4-3-5-7-11)14(13)19-16(17)20-15/h2-7,12H,1,8-10H2,(H,18,19,20)
InChIKeyZABRVCSBGVYLLE-UHFFFAOYSA-N
XLogP3.81
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 53.81
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-phenyl-N-prop-2-enyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?
The IUPAC name of 2-chloro-7-phenyl-N-prop-2-enyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine (CID 87096302) is 2-chloro-7-phenyl-N-prop-2-enyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-7-phenyl-N-prop-2-enyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-7-phenyl-N-prop-2-enyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine is C=CCNc1nc(Cl)nc2c1CCC2c1ccccc1.
What is the InChIKey of 2-chloro-7-phenyl-N-prop-2-enyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?
The InChIKey is ZABRVCSBGVYLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3/c1-2-10-18-15-13-9-8-12(11-6-4-3-5-7-11)14(13)19-16(17)20-15/h2-7,12H,1,8-10H2,(H,18,19,20).
What are the key properties of 2-chloro-7-phenyl-N-prop-2-enyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?
2-chloro-7-phenyl-N-prop-2-enyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine has a molecular weight of 285.78 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-phenyl-N-prop-2-enyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine is sourced from PubChem (CID 87096302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).