2-chloro-7-(3-fluorobuta-1,3-dien-2-yl)-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

C12H13ClFN3 — CID 123388130

About 2-chloro-7-(3-fluorobuta-1,3-dien-2-yl)-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

2-chloro-7-(3-fluorobuta-1,3-dien-2-yl)-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine (PubChem CID 123388130) has the molecular formula C12H13ClFN3 and a molecular weight of 253.71 g/mol. Its IUPAC name is 2-chloro-7-(3-fluorobuta-1,3-dien-2-yl)-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-chloro-7-(3-fluorobuta-1,3-dien-2-yl)-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
• PubChem CID: 123388130
• Molecular Formula: C12H13ClFN3
• Molecular Weight: 253.71 g/mol
• Exact Mass: 253.08
• IUPAC Name: 2-chloro-7-(3-fluorobuta-1,3-dien-2-yl)-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
• SMILES: C=C(F)C(=C)C1CCc2c(NC)nc(Cl)nc21
• InChI: InChI=1S/C12H13ClFN3/c1-6(7(2)14)8-4-5-9-10(8)16-12(13)17-11(9)15-3/h8H,1-2,4-5H2,3H3,(H,15,16,17)
• InChIKey: UQDXSKOHKODFQO-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 37.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	253.71
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-(3-fluorobuta-1,3-dien-2-yl)-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?

The IUPAC name of 2-chloro-7-(3-fluorobuta-1,3-dien-2-yl)-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine (CID 123388130) is 2-chloro-7-(3-fluorobuta-1,3-dien-2-yl)-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine.

What is the SMILES notation for 2-chloro-7-(3-fluorobuta-1,3-dien-2-yl)-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?

The canonical SMILES for 2-chloro-7-(3-fluorobuta-1,3-dien-2-yl)-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine is C=C(F)C(=C)C1CCc2c(NC)nc(Cl)nc21.

What is the InChIKey of 2-chloro-7-(3-fluorobuta-1,3-dien-2-yl)-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?

The InChIKey is UQDXSKOHKODFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3/c1-6(7(2)14)8-4-5-9-10(8)16-12(13)17-11(9)15-3/h8H,1-2,4-5H2,3H3,(H,15,16,17).

What are the key properties of 2-chloro-7-(3-fluorobuta-1,3-dien-2-yl)-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?

2-chloro-7-(3-fluorobuta-1,3-dien-2-yl)-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine has a molecular weight of 253.71 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-7-(3-fluorobuta-1,3-dien-2-yl)-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine is sourced from PubChem (CID 123388130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).