2-chloro-N-(3-pyrrolidin-1-ylpropyl)-5-(trifluoromethyl)pyrimidin-4-amine

C12H16ClF3N4 — CID 165402287

IUPAC2-chloro-N-(3-pyrrolidin-1-ylpropyl)-5-(trifluoromethyl)pyrimidin-4-amine
SMILESFC(F)(F)c1cnc(Cl)nc1NCCCN1CCCC1
InChIInChI=1S/C12H16ClF3N4/c13-11-18-8-9(12(14,15)16)10(19-11)17-4-3-7-20-5-1-2-6-20/h8H,1-7H2,(H,17,18,19)
InChIKeyAHOMVTCJZKCXRR-UHFFFAOYSA-N
MW308.74 g/mol
LogP3.05
Rot. Bonds5

About 2-chloro-N-(3-pyrrolidin-1-ylpropyl)-5-(trifluoromethyl)pyrimidin-4-amine

2-chloro-N-(3-pyrrolidin-1-ylpropyl)-5-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 165402287) has the molecular formula C12H16ClF3N4 and a molecular weight of 308.74 g/mol. Its IUPAC name is 2-chloro-N-(3-pyrrolidin-1-ylpropyl)-5-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(3-pyrrolidin-1-ylpropyl)-5-(trifluoromethyl)pyrimidin-4-amine
PubChem CID165402287
Molecular FormulaC12H16ClF3N4
Molecular Weight308.74 g/mol
Exact Mass308.10
IUPAC Name2-chloro-N-(3-pyrrolidin-1-ylpropyl)-5-(trifluoromethyl)pyrimidin-4-amine
SMILESFC(F)(F)c1cnc(Cl)nc1NCCCN1CCCC1
InChIInChI=1S/C12H16ClF3N4/c13-11-18-8-9(12(14,15)16)10(19-11)17-4-3-7-20-5-1-2-6-20/h8H,1-7H2,(H,17,18,19)
InChIKeyAHOMVTCJZKCXRR-UHFFFAOYSA-N
XLogP3.05
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-pyrrolidin-1-ylpropyl)-5-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-(3-pyrrolidin-1-ylpropyl)-5-(trifluoromethyl)pyrimidin-4-amine (CID 165402287) is 2-chloro-N-(3-pyrrolidin-1-ylpropyl)-5-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-(3-pyrrolidin-1-ylpropyl)-5-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-(3-pyrrolidin-1-ylpropyl)-5-(trifluoromethyl)pyrimidin-4-amine is FC(F)(F)c1cnc(Cl)nc1NCCCN1CCCC1.
What is the InChIKey of 2-chloro-N-(3-pyrrolidin-1-ylpropyl)-5-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is AHOMVTCJZKCXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF3N4/c13-11-18-8-9(12(14,15)16)10(19-11)17-4-3-7-20-5-1-2-6-20/h8H,1-7H2,(H,17,18,19).
What are the key properties of 2-chloro-N-(3-pyrrolidin-1-ylpropyl)-5-(trifluoromethyl)pyrimidin-4-amine?
2-chloro-N-(3-pyrrolidin-1-ylpropyl)-5-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 308.74 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-pyrrolidin-1-ylpropyl)-5-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 165402287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).