5-chloro-4-[2-hydroxyethyl(propan-2-yl)amino]-1H-pyrimidin-6-one

C9H14ClN3O2 — CID 136979523

IUPAC5-chloro-4-[2-hydroxyethyl(propan-2-yl)amino]-1H-pyrimidin-6-one
SMILESCC(C)N(CCO)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H14ClN3O2/c1-6(2)13(3-4-14)8-7(10)9(15)12-5-11-8/h5-6,14H,3-4H2,1-2H3,(H,11,12,15)
InChIKeyUOIUJUZBHNPWLF-UHFFFAOYSA-N
MW231.68 g/mol
LogP0.63
Rot. Bonds4

About 5-chloro-4-[2-hydroxyethyl(propan-2-yl)amino]-1H-pyrimidin-6-one

5-chloro-4-[2-hydroxyethyl(propan-2-yl)amino]-1H-pyrimidin-6-one (PubChem CID 136979523) has the molecular formula C9H14ClN3O2 and a molecular weight of 231.68 g/mol. Its IUPAC name is 5-chloro-4-[2-hydroxyethyl(propan-2-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[2-hydroxyethyl(propan-2-yl)amino]-1H-pyrimidin-6-one
PubChem CID136979523
Molecular FormulaC9H14ClN3O2
Molecular Weight231.68 g/mol
Exact Mass231.08
IUPAC Name5-chloro-4-[2-hydroxyethyl(propan-2-yl)amino]-1H-pyrimidin-6-one
SMILESCC(C)N(CCO)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H14ClN3O2/c1-6(2)13(3-4-14)8-7(10)9(15)12-5-11-8/h5-6,14H,3-4H2,1-2H3,(H,11,12,15)
InChIKeyUOIUJUZBHNPWLF-UHFFFAOYSA-N
XLogP0.63
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[2-hydroxyethyl(propan-2-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[2-hydroxyethyl(propan-2-yl)amino]-1H-pyrimidin-6-one (CID 136979523) is 5-chloro-4-[2-hydroxyethyl(propan-2-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[2-hydroxyethyl(propan-2-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[2-hydroxyethyl(propan-2-yl)amino]-1H-pyrimidin-6-one is CC(C)N(CCO)c1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[2-hydroxyethyl(propan-2-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is UOIUJUZBHNPWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O2/c1-6(2)13(3-4-14)8-7(10)9(15)12-5-11-8/h5-6,14H,3-4H2,1-2H3,(H,11,12,15).
What are the key properties of 5-chloro-4-[2-hydroxyethyl(propan-2-yl)amino]-1H-pyrimidin-6-one?
5-chloro-4-[2-hydroxyethyl(propan-2-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 231.68 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[2-hydroxyethyl(propan-2-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136979523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).