4-chloro-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]pyrimidin-2-amine

C13H20ClN5O — CID 133335948

IUPAC4-chloro-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]pyrimidin-2-amine
SMILESNc1nc(Cl)cc(N2CCN(CC3CCOC3)CC2)n1
InChIInChI=1S/C13H20ClN5O/c14-11-7-12(17-13(15)16-11)19-4-2-18(3-5-19)8-10-1-6-20-9-10/h7,10H,1-6,8-9H2,(H2,15,16,17)
InChIKeyPQLIPQOUNIQFJQ-UHFFFAOYSA-N
MW297.79 g/mol
LogP0.87
Rot. Bonds3

About 4-chloro-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]pyrimidin-2-amine

4-chloro-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]pyrimidin-2-amine (PubChem CID 133335948) has the molecular formula C13H20ClN5O and a molecular weight of 297.79 g/mol. Its IUPAC name is 4-chloro-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]pyrimidin-2-amine
PubChem CID133335948
Molecular FormulaC13H20ClN5O
Molecular Weight297.79 g/mol
Exact Mass297.14
IUPAC Name4-chloro-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]pyrimidin-2-amine
SMILESNc1nc(Cl)cc(N2CCN(CC3CCOC3)CC2)n1
InChIInChI=1S/C13H20ClN5O/c14-11-7-12(17-13(15)16-11)19-4-2-18(3-5-19)8-10-1-6-20-9-10/h7,10H,1-6,8-9H2,(H2,15,16,17)
InChIKeyPQLIPQOUNIQFJQ-UHFFFAOYSA-N
XLogP0.87
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]pyrimidin-2-amine?
The IUPAC name of 4-chloro-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]pyrimidin-2-amine (CID 133335948) is 4-chloro-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]pyrimidin-2-amine?
The canonical SMILES for 4-chloro-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]pyrimidin-2-amine is Nc1nc(Cl)cc(N2CCN(CC3CCOC3)CC2)n1.
What is the InChIKey of 4-chloro-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]pyrimidin-2-amine?
The InChIKey is PQLIPQOUNIQFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN5O/c14-11-7-12(17-13(15)16-11)19-4-2-18(3-5-19)8-10-1-6-20-9-10/h7,10H,1-6,8-9H2,(H2,15,16,17).
What are the key properties of 4-chloro-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]pyrimidin-2-amine?
4-chloro-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]pyrimidin-2-amine has a molecular weight of 297.79 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]pyrimidin-2-amine is sourced from PubChem (CID 133335948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).