(3S)-1-(5-chloropyrimidin-2-yl)-N-methyl-N-(pyrimidin-2-ylmethyl)pyrrolidin-3-amine

C14H17ClN6 — CID 129477160

IUPAC(3S)-1-(5-chloropyrimidin-2-yl)-N-methyl-N-(pyrimidin-2-ylmethyl)pyrrolidin-3-amine
SMILESCN(Cc1ncccn1)[C@H]1CCN(c2ncc(Cl)cn2)C1
InChIInChI=1S/C14H17ClN6/c1-20(10-13-16-4-2-5-17-13)12-3-6-21(9-12)14-18-7-11(15)8-19-14/h2,4-5,7-8,12H,3,6,9-10H2,1H3/t12-/m0/s1
InChIKeyZOUBUCYFDQTRRP-LBPRGKRZSA-N
MW304.79 g/mol
LogP1.63
Rot. Bonds4

About (3S)-1-(5-chloropyrimidin-2-yl)-N-methyl-N-(pyrimidin-2-ylmethyl)pyrrolidin-3-amine

(3S)-1-(5-chloropyrimidin-2-yl)-N-methyl-N-(pyrimidin-2-ylmethyl)pyrrolidin-3-amine (PubChem CID 129477160) has the molecular formula C14H17ClN6 and a molecular weight of 304.79 g/mol. Its IUPAC name is (3S)-1-(5-chloropyrimidin-2-yl)-N-methyl-N-(pyrimidin-2-ylmethyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-(5-chloropyrimidin-2-yl)-N-methyl-N-(pyrimidin-2-ylmethyl)pyrrolidin-3-amine
PubChem CID129477160
Molecular FormulaC14H17ClN6
Molecular Weight304.79 g/mol
Exact Mass304.12
IUPAC Name(3S)-1-(5-chloropyrimidin-2-yl)-N-methyl-N-(pyrimidin-2-ylmethyl)pyrrolidin-3-amine
SMILESCN(Cc1ncccn1)[C@H]1CCN(c2ncc(Cl)cn2)C1
InChIInChI=1S/C14H17ClN6/c1-20(10-13-16-4-2-5-17-13)12-3-6-21(9-12)14-18-7-11(15)8-19-14/h2,4-5,7-8,12H,3,6,9-10H2,1H3/t12-/m0/s1
InChIKeyZOUBUCYFDQTRRP-LBPRGKRZSA-N
XLogP1.63
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.79
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-chloropyrimidin-2-yl)-N-methyl-N-(pyrimidin-2-ylmethyl)pyrrolidin-3-amine?
The IUPAC name of (3S)-1-(5-chloropyrimidin-2-yl)-N-methyl-N-(pyrimidin-2-ylmethyl)pyrrolidin-3-amine (CID 129477160) is (3S)-1-(5-chloropyrimidin-2-yl)-N-methyl-N-(pyrimidin-2-ylmethyl)pyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-(5-chloropyrimidin-2-yl)-N-methyl-N-(pyrimidin-2-ylmethyl)pyrrolidin-3-amine?
The canonical SMILES for (3S)-1-(5-chloropyrimidin-2-yl)-N-methyl-N-(pyrimidin-2-ylmethyl)pyrrolidin-3-amine is CN(Cc1ncccn1)[C@H]1CCN(c2ncc(Cl)cn2)C1.
What is the InChIKey of (3S)-1-(5-chloropyrimidin-2-yl)-N-methyl-N-(pyrimidin-2-ylmethyl)pyrrolidin-3-amine?
The InChIKey is ZOUBUCYFDQTRRP-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17ClN6/c1-20(10-13-16-4-2-5-17-13)12-3-6-21(9-12)14-18-7-11(15)8-19-14/h2,4-5,7-8,12H,3,6,9-10H2,1H3/t12-/m0/s1.
What are the key properties of (3S)-1-(5-chloropyrimidin-2-yl)-N-methyl-N-(pyrimidin-2-ylmethyl)pyrrolidin-3-amine?
(3S)-1-(5-chloropyrimidin-2-yl)-N-methyl-N-(pyrimidin-2-ylmethyl)pyrrolidin-3-amine has a molecular weight of 304.79 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-chloropyrimidin-2-yl)-N-methyl-N-(pyrimidin-2-ylmethyl)pyrrolidin-3-amine is sourced from PubChem (CID 129477160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).