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

C9H14ClN3O3 — CID 136979824

IUPAC5-chloro-4-[2-hydroxyethyl(2-methoxyethyl)amino]-1H-pyrimidin-6-one
SMILESCOCCN(CCO)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H14ClN3O3/c1-16-5-3-13(2-4-14)8-7(10)9(15)12-6-11-8/h6,14H,2-5H2,1H3,(H,11,12,15)
InChIKeyJPTBBSBLCSFIRB-UHFFFAOYSA-N
MW247.68 g/mol
LogP-0.13
Rot. Bonds6

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

5-chloro-4-[2-hydroxyethyl(2-methoxyethyl)amino]-1H-pyrimidin-6-one (PubChem CID 136979824) has the molecular formula C9H14ClN3O3 and a molecular weight of 247.68 g/mol. Its IUPAC name is 5-chloro-4-[2-hydroxyethyl(2-methoxyethyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[2-hydroxyethyl(2-methoxyethyl)amino]-1H-pyrimidin-6-one
PubChem CID136979824
Molecular FormulaC9H14ClN3O3
Molecular Weight247.68 g/mol
Exact Mass247.07
IUPAC Name5-chloro-4-[2-hydroxyethyl(2-methoxyethyl)amino]-1H-pyrimidin-6-one
SMILESCOCCN(CCO)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H14ClN3O3/c1-16-5-3-13(2-4-14)8-7(10)9(15)12-6-11-8/h6,14H,2-5H2,1H3,(H,11,12,15)
InChIKeyJPTBBSBLCSFIRB-UHFFFAOYSA-N
XLogP-0.13
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.68
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile
CID 136973019
5-chloro-4-[2-methoxyethyl(pentan-3-yl)amino]-1H-pyrimidin-6-one
CID 136971115
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]acetic acid
CID 136958649
4-[2-aminoethyl(ethyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 137008333
3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile
CID 137016005
methyl 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate
CID 137007500
5-chloro-4-[ethyl(2-methylprop-2-enyl)amino]-1H-pyrimidin-6-one
CID 136970954
2-[(5-chloro-3-fluoro-2-pyridinyl)-(2-methoxyethyl)amino]ethanol
CID 115681797
5-amino-4-[2-methoxyethyl(methyl)amino]-1H-pyrimidin-6-one
CID 137009396
2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-ethylamino]-N-methylacetamide
CID 137009190
4-[butyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 137009015
5-chloro-4-(2-methoxyethylsulfanyl)-1H-pyrimidin-6-one
CID 114791087

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[2-hydroxyethyl(2-methoxyethyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[2-hydroxyethyl(2-methoxyethyl)amino]-1H-pyrimidin-6-one (CID 136979824) is 5-chloro-4-[2-hydroxyethyl(2-methoxyethyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[2-hydroxyethyl(2-methoxyethyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[2-hydroxyethyl(2-methoxyethyl)amino]-1H-pyrimidin-6-one is COCCN(CCO)c1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[2-hydroxyethyl(2-methoxyethyl)amino]-1H-pyrimidin-6-one?
The InChIKey is JPTBBSBLCSFIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O3/c1-16-5-3-13(2-4-14)8-7(10)9(15)12-6-11-8/h6,14H,2-5H2,1H3,(H,11,12,15).
What are the key properties of 5-chloro-4-[2-hydroxyethyl(2-methoxyethyl)amino]-1H-pyrimidin-6-one?
5-chloro-4-[2-hydroxyethyl(2-methoxyethyl)amino]-1H-pyrimidin-6-one has a molecular weight of 247.68 g/mol, XLogP of -0.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[2-hydroxyethyl(2-methoxyethyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136979824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).