2-[1-(6-amino-5-chloropyrimidin-4-yl)pyrrolidin-2-yl]-1-phenylethanol

C16H19ClN4O — CID 122139376

IUPAC2-[1-(6-amino-5-chloropyrimidin-4-yl)pyrrolidin-2-yl]-1-phenylethanol
SMILESNc1ncnc(N2CCCC2CC(O)c2ccccc2)c1Cl
InChIInChI=1S/C16H19ClN4O/c17-14-15(18)19-10-20-16(14)21-8-4-7-12(21)9-13(22)11-5-2-1-3-6-11/h1-3,5-6,10,12-13,22H,4,7-9H2,(H2,18,19,20)
InChIKeyWZHOSEIELFLFNN-UHFFFAOYSA-N
MW318.81 g/mol
LogP2.80
Rot. Bonds4

About 2-[1-(6-amino-5-chloropyrimidin-4-yl)pyrrolidin-2-yl]-1-phenylethanol

2-[1-(6-amino-5-chloropyrimidin-4-yl)pyrrolidin-2-yl]-1-phenylethanol (PubChem CID 122139376) has the molecular formula C16H19ClN4O and a molecular weight of 318.81 g/mol. Its IUPAC name is 2-[1-(6-amino-5-chloropyrimidin-4-yl)pyrrolidin-2-yl]-1-phenylethanol.

Molecular Properties

Compound Name2-[1-(6-amino-5-chloropyrimidin-4-yl)pyrrolidin-2-yl]-1-phenylethanol
PubChem CID122139376
Molecular FormulaC16H19ClN4O
Molecular Weight318.81 g/mol
Exact Mass318.12
IUPAC Name2-[1-(6-amino-5-chloropyrimidin-4-yl)pyrrolidin-2-yl]-1-phenylethanol
SMILESNc1ncnc(N2CCCC2CC(O)c2ccccc2)c1Cl
InChIInChI=1S/C16H19ClN4O/c17-14-15(18)19-10-20-16(14)21-8-4-7-12(21)9-13(22)11-5-2-1-3-6-11/h1-3,5-6,10,12-13,22H,4,7-9H2,(H2,18,19,20)
InChIKeyWZHOSEIELFLFNN-UHFFFAOYSA-N
XLogP2.80
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-amino-5-chloropyrimidin-4-yl)pyrrolidin-2-yl]-1-phenylethanol?
The IUPAC name of 2-[1-(6-amino-5-chloropyrimidin-4-yl)pyrrolidin-2-yl]-1-phenylethanol (CID 122139376) is 2-[1-(6-amino-5-chloropyrimidin-4-yl)pyrrolidin-2-yl]-1-phenylethanol.
What is the SMILES notation for 2-[1-(6-amino-5-chloropyrimidin-4-yl)pyrrolidin-2-yl]-1-phenylethanol?
The canonical SMILES for 2-[1-(6-amino-5-chloropyrimidin-4-yl)pyrrolidin-2-yl]-1-phenylethanol is Nc1ncnc(N2CCCC2CC(O)c2ccccc2)c1Cl.
What is the InChIKey of 2-[1-(6-amino-5-chloropyrimidin-4-yl)pyrrolidin-2-yl]-1-phenylethanol?
The InChIKey is WZHOSEIELFLFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O/c17-14-15(18)19-10-20-16(14)21-8-4-7-12(21)9-13(22)11-5-2-1-3-6-11/h1-3,5-6,10,12-13,22H,4,7-9H2,(H2,18,19,20).
What are the key properties of 2-[1-(6-amino-5-chloropyrimidin-4-yl)pyrrolidin-2-yl]-1-phenylethanol?
2-[1-(6-amino-5-chloropyrimidin-4-yl)pyrrolidin-2-yl]-1-phenylethanol has a molecular weight of 318.81 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-amino-5-chloropyrimidin-4-yl)pyrrolidin-2-yl]-1-phenylethanol is sourced from PubChem (CID 122139376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).