(3S)-1-(2-chloropyrimidin-4-yl)pyrrolidin-3-amine

C8H11ClN4 — CID 71643947

IUPAC(3S)-1-(2-chloropyrimidin-4-yl)pyrrolidin-3-amine
SMILESN[C@H]1CCN(c2ccnc(Cl)n2)C1
InChIInChI=1S/C8H11ClN4/c9-8-11-3-1-7(12-8)13-4-2-6(10)5-13/h1,3,6H,2,4-5,10H2/t6-/m0/s1
InChIKeyHOMJACHULQDJAF-LURJTMIESA-N
MW198.66 g/mol
LogP0.67
Rot. Bonds1

About (3S)-1-(2-chloropyrimidin-4-yl)pyrrolidin-3-amine

(3S)-1-(2-chloropyrimidin-4-yl)pyrrolidin-3-amine (PubChem CID 71643947) has the molecular formula C8H11ClN4 and a molecular weight of 198.66 g/mol. Its IUPAC name is (3S)-1-(2-chloropyrimidin-4-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-(2-chloropyrimidin-4-yl)pyrrolidin-3-amine
PubChem CID71643947
Molecular FormulaC8H11ClN4
Molecular Weight198.66 g/mol
Exact Mass198.07
IUPAC Name(3S)-1-(2-chloropyrimidin-4-yl)pyrrolidin-3-amine
SMILESN[C@H]1CCN(c2ccnc(Cl)n2)C1
InChIInChI=1S/C8H11ClN4/c9-8-11-3-1-7(12-8)13-4-2-6(10)5-13/h1,3,6H,2,4-5,10H2/t6-/m0/s1
InChIKeyHOMJACHULQDJAF-LURJTMIESA-N
XLogP0.67
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.66
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-chloropyrimidin-4-yl)pyrrolidin-3-amine?
The IUPAC name of (3S)-1-(2-chloropyrimidin-4-yl)pyrrolidin-3-amine (CID 71643947) is (3S)-1-(2-chloropyrimidin-4-yl)pyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-(2-chloropyrimidin-4-yl)pyrrolidin-3-amine?
The canonical SMILES for (3S)-1-(2-chloropyrimidin-4-yl)pyrrolidin-3-amine is N[C@H]1CCN(c2ccnc(Cl)n2)C1.
What is the InChIKey of (3S)-1-(2-chloropyrimidin-4-yl)pyrrolidin-3-amine?
The InChIKey is HOMJACHULQDJAF-LURJTMIESA-N. The full InChI is InChI=1S/C8H11ClN4/c9-8-11-3-1-7(12-8)13-4-2-6(10)5-13/h1,3,6H,2,4-5,10H2/t6-/m0/s1.
What are the key properties of (3S)-1-(2-chloropyrimidin-4-yl)pyrrolidin-3-amine?
(3S)-1-(2-chloropyrimidin-4-yl)pyrrolidin-3-amine has a molecular weight of 198.66 g/mol, XLogP of 0.67, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-chloropyrimidin-4-yl)pyrrolidin-3-amine is sourced from PubChem (CID 71643947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).