4-[(2R)-1-(4-chloropyrazol-1-yl)propan-2-yl]-2-(oxan-4-ylmethylamino)-1H-pyrimidin-6-one

C16H22ClN5O2 — CID 136891550

IUPAC4-[(2R)-1-(4-chloropyrazol-1-yl)propan-2-yl]-2-(oxan-4-ylmethylamino)-1H-pyrimidin-6-one
SMILESC[C@H](Cn1cc(Cl)cn1)c1cc(=O)[nH]c(NCC2CCOCC2)n1
InChIInChI=1S/C16H22ClN5O2/c1-11(9-22-10-13(17)8-19-22)14-6-15(23)21-16(20-14)18-7-12-2-4-24-5-3-12/h6,8,10-12H,2-5,7,9H2,1H3,(H2,18,20,21,23)/t11-/m1/s1
InChIKeyRHJVSCBSZDJCKG-LLVKDONJSA-N
MW351.84 g/mol
LogP2.26
Rot. Bonds6

About 4-[(2R)-1-(4-chloropyrazol-1-yl)propan-2-yl]-2-(oxan-4-ylmethylamino)-1H-pyrimidin-6-one

4-[(2R)-1-(4-chloropyrazol-1-yl)propan-2-yl]-2-(oxan-4-ylmethylamino)-1H-pyrimidin-6-one (PubChem CID 136891550) has the molecular formula C16H22ClN5O2 and a molecular weight of 351.84 g/mol. Its IUPAC name is 4-[(2R)-1-(4-chloropyrazol-1-yl)propan-2-yl]-2-(oxan-4-ylmethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2R)-1-(4-chloropyrazol-1-yl)propan-2-yl]-2-(oxan-4-ylmethylamino)-1H-pyrimidin-6-one
PubChem CID136891550
Molecular FormulaC16H22ClN5O2
Molecular Weight351.84 g/mol
Exact Mass351.15
IUPAC Name4-[(2R)-1-(4-chloropyrazol-1-yl)propan-2-yl]-2-(oxan-4-ylmethylamino)-1H-pyrimidin-6-one
SMILESC[C@H](Cn1cc(Cl)cn1)c1cc(=O)[nH]c(NCC2CCOCC2)n1
InChIInChI=1S/C16H22ClN5O2/c1-11(9-22-10-13(17)8-19-22)14-6-15(23)21-16(20-14)18-7-12-2-4-24-5-3-12/h6,8,10-12H,2-5,7,9H2,1H3,(H2,18,20,21,23)/t11-/m1/s1
InChIKeyRHJVSCBSZDJCKG-LLVKDONJSA-N
XLogP2.26
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.84
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-1-(4-chloropyrazol-1-yl)propan-2-yl]-2-(oxan-4-ylmethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2R)-1-(4-chloropyrazol-1-yl)propan-2-yl]-2-(oxan-4-ylmethylamino)-1H-pyrimidin-6-one (CID 136891550) is 4-[(2R)-1-(4-chloropyrazol-1-yl)propan-2-yl]-2-(oxan-4-ylmethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2R)-1-(4-chloropyrazol-1-yl)propan-2-yl]-2-(oxan-4-ylmethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2R)-1-(4-chloropyrazol-1-yl)propan-2-yl]-2-(oxan-4-ylmethylamino)-1H-pyrimidin-6-one is C[C@H](Cn1cc(Cl)cn1)c1cc(=O)[nH]c(NCC2CCOCC2)n1.
What is the InChIKey of 4-[(2R)-1-(4-chloropyrazol-1-yl)propan-2-yl]-2-(oxan-4-ylmethylamino)-1H-pyrimidin-6-one?
The InChIKey is RHJVSCBSZDJCKG-LLVKDONJSA-N. The full InChI is InChI=1S/C16H22ClN5O2/c1-11(9-22-10-13(17)8-19-22)14-6-15(23)21-16(20-14)18-7-12-2-4-24-5-3-12/h6,8,10-12H,2-5,7,9H2,1H3,(H2,18,20,21,23)/t11-/m1/s1.
What are the key properties of 4-[(2R)-1-(4-chloropyrazol-1-yl)propan-2-yl]-2-(oxan-4-ylmethylamino)-1H-pyrimidin-6-one?
4-[(2R)-1-(4-chloropyrazol-1-yl)propan-2-yl]-2-(oxan-4-ylmethylamino)-1H-pyrimidin-6-one has a molecular weight of 351.84 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-1-(4-chloropyrazol-1-yl)propan-2-yl]-2-(oxan-4-ylmethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136891550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).