(3S,4R)-1-(5-chloropyrimidin-2-yl)-N-cyclopropyl-3-fluoropiperidin-4-amine

C12H16ClFN4 — CID 71093748

IUPAC(3S,4R)-1-(5-chloropyrimidin-2-yl)-N-cyclopropyl-3-fluoropiperidin-4-amine
SMILESF[C@H]1CN(c2ncc(Cl)cn2)CC[C@H]1NC1CC1
InChIInChI=1S/C12H16ClFN4/c13-8-5-15-12(16-6-8)18-4-3-11(10(14)7-18)17-9-1-2-9/h5-6,9-11,17H,1-4,7H2/t10-,11+/m0/s1
InChIKeyJOXLHDDMYKECKN-WDEREUQCSA-N
MW270.74 g/mol
LogP1.80
Rot. Bonds3

About (3S,4R)-1-(5-chloropyrimidin-2-yl)-N-cyclopropyl-3-fluoropiperidin-4-amine

(3S,4R)-1-(5-chloropyrimidin-2-yl)-N-cyclopropyl-3-fluoropiperidin-4-amine (PubChem CID 71093748) has the molecular formula C12H16ClFN4 and a molecular weight of 270.74 g/mol. Its IUPAC name is (3S,4R)-1-(5-chloropyrimidin-2-yl)-N-cyclopropyl-3-fluoropiperidin-4-amine.

Molecular Properties

Compound Name(3S,4R)-1-(5-chloropyrimidin-2-yl)-N-cyclopropyl-3-fluoropiperidin-4-amine
PubChem CID71093748
Molecular FormulaC12H16ClFN4
Molecular Weight270.74 g/mol
Exact Mass270.10
IUPAC Name(3S,4R)-1-(5-chloropyrimidin-2-yl)-N-cyclopropyl-3-fluoropiperidin-4-amine
SMILESF[C@H]1CN(c2ncc(Cl)cn2)CC[C@H]1NC1CC1
InChIInChI=1S/C12H16ClFN4/c13-8-5-15-12(16-6-8)18-4-3-11(10(14)7-18)17-9-1-2-9/h5-6,9-11,17H,1-4,7H2/t10-,11+/m0/s1
InChIKeyJOXLHDDMYKECKN-WDEREUQCSA-N
XLogP1.80
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.74
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(5-chloropyrimidin-2-yl)-N-cyclopropyl-3-fluoropiperidin-4-amine?
The IUPAC name of (3S,4R)-1-(5-chloropyrimidin-2-yl)-N-cyclopropyl-3-fluoropiperidin-4-amine (CID 71093748) is (3S,4R)-1-(5-chloropyrimidin-2-yl)-N-cyclopropyl-3-fluoropiperidin-4-amine.
What is the SMILES notation for (3S,4R)-1-(5-chloropyrimidin-2-yl)-N-cyclopropyl-3-fluoropiperidin-4-amine?
The canonical SMILES for (3S,4R)-1-(5-chloropyrimidin-2-yl)-N-cyclopropyl-3-fluoropiperidin-4-amine is F[C@H]1CN(c2ncc(Cl)cn2)CC[C@H]1NC1CC1.
What is the InChIKey of (3S,4R)-1-(5-chloropyrimidin-2-yl)-N-cyclopropyl-3-fluoropiperidin-4-amine?
The InChIKey is JOXLHDDMYKECKN-WDEREUQCSA-N. The full InChI is InChI=1S/C12H16ClFN4/c13-8-5-15-12(16-6-8)18-4-3-11(10(14)7-18)17-9-1-2-9/h5-6,9-11,17H,1-4,7H2/t10-,11+/m0/s1.
What are the key properties of (3S,4R)-1-(5-chloropyrimidin-2-yl)-N-cyclopropyl-3-fluoropiperidin-4-amine?
(3S,4R)-1-(5-chloropyrimidin-2-yl)-N-cyclopropyl-3-fluoropiperidin-4-amine has a molecular weight of 270.74 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(5-chloropyrimidin-2-yl)-N-cyclopropyl-3-fluoropiperidin-4-amine is sourced from PubChem (CID 71093748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).