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

C14H11ClF3N3 — CID 58075619

IUPAC2-chloro-N-methyl-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
SMILESCNc1nc(Cl)nc2c1CCC2c1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H11ClF3N3/c1-19-13-8-3-2-7(12(8)20-14(15)21-13)6-4-9(16)11(18)10(17)5-6/h4-5,7H,2-3H2,1H3,(H,19,20,21)
InChIKeyIYIJBUGVLWYFLQ-UHFFFAOYSA-N
MW313.71 g/mol
LogP3.67
Rot. Bonds2

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

2-chloro-N-methyl-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine (PubChem CID 58075619) has the molecular formula C14H11ClF3N3 and a molecular weight of 313.71 g/mol. Its IUPAC name is 2-chloro-N-methyl-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-methyl-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
PubChem CID58075619
Molecular FormulaC14H11ClF3N3
Molecular Weight313.71 g/mol
Exact Mass313.06
IUPAC Name2-chloro-N-methyl-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
SMILESCNc1nc(Cl)nc2c1CCC2c1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H11ClF3N3/c1-19-13-8-3-2-7(12(8)20-14(15)21-13)6-4-9(16)11(18)10(17)5-6/h4-5,7H,2-3H2,1H3,(H,19,20,21)
InChIKeyIYIJBUGVLWYFLQ-UHFFFAOYSA-N
XLogP3.67
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.71
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-methyl-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine (CID 58075619) is 2-chloro-N-methyl-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-methyl-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-methyl-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine is CNc1nc(Cl)nc2c1CCC2c1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-chloro-N-methyl-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?
The InChIKey is IYIJBUGVLWYFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N3/c1-19-13-8-3-2-7(12(8)20-14(15)21-13)6-4-9(16)11(18)10(17)5-6/h4-5,7H,2-3H2,1H3,(H,19,20,21).
What are the key properties of 2-chloro-N-methyl-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?
2-chloro-N-methyl-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine has a molecular weight of 313.71 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine is sourced from PubChem (CID 58075619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).