5-chloro-4-[3-(2-hydroxyethoxy)propylamino]-1H-pyrimidin-6-one

C9H14ClN3O3 — CID 136730529

IUPAC5-chloro-4-[3-(2-hydroxyethoxy)propylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCCOCCO)c1Cl
InChIInChI=1S/C9H14ClN3O3/c10-7-8(12-6-13-9(7)15)11-2-1-4-16-5-3-14/h6,14H,1-5H2,(H2,11,12,13,15)
InChIKeyWTWJCVZIZMXGOO-UHFFFAOYSA-N
MW247.68 g/mol
LogP0.23
Rot. Bonds7

About 5-chloro-4-[3-(2-hydroxyethoxy)propylamino]-1H-pyrimidin-6-one

5-chloro-4-[3-(2-hydroxyethoxy)propylamino]-1H-pyrimidin-6-one (PubChem CID 136730529) has the molecular formula C9H14ClN3O3 and a molecular weight of 247.68 g/mol. Its IUPAC name is 5-chloro-4-[3-(2-hydroxyethoxy)propylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[3-(2-hydroxyethoxy)propylamino]-1H-pyrimidin-6-one
PubChem CID136730529
Molecular FormulaC9H14ClN3O3
Molecular Weight247.68 g/mol
Exact Mass247.07
IUPAC Name5-chloro-4-[3-(2-hydroxyethoxy)propylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCCOCCO)c1Cl
InChIInChI=1S/C9H14ClN3O3/c10-7-8(12-6-13-9(7)15)11-2-1-4-16-5-3-14/h6,14H,1-5H2,(H2,11,12,13,15)
InChIKeyWTWJCVZIZMXGOO-UHFFFAOYSA-N
XLogP0.23
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.68
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-chloro-4-[3-(2-chloroethoxy)propylamino]-1H-pyrimidin-6-one
CID 136730519
5-bromo-4-[3-(2-hydroxyethoxy)propylamino]-1H-pyrimidin-6-one
CID 136730524
4-[3-(2-hydroxyethoxy)propylamino]-1H-pyrimidin-6-one
CID 136730527
4-[3-(2-hydroxyethoxy)propylamino]-5-iodo-1H-pyrimidin-6-one
CID 136730528
4-[3-(2-aminoethoxy)propylamino]-5-chloro-1H-pyrimidin-6-one
CID 136730545
5-chloro-4-[3-(2-methylpropoxy)propylamino]-1H-pyrimidin-6-one
CID 136764969
5-chloro-4-[3-(2-methoxyethoxy)propylamino]-1H-pyrimidin-6-one
CID 136764978
5-chloro-4-(4-hydroxybutylamino)-1H-pyrimidin-6-one
CID 136772470
5-chloro-4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one
CID 136805773
5-chloro-4-(3-ethoxypropylamino)-1H-pyrimidin-6-one
CID 136973797
5-chloro-4-(2-hydroxyethylamino)-1H-pyrimidin-6-one
CID 136973818
5-chloro-4-(3-hydroxypropylamino)-1H-pyrimidin-6-one
CID 136973824

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[3-(2-hydroxyethoxy)propylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[3-(2-hydroxyethoxy)propylamino]-1H-pyrimidin-6-one (CID 136730529) is 5-chloro-4-[3-(2-hydroxyethoxy)propylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[3-(2-hydroxyethoxy)propylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[3-(2-hydroxyethoxy)propylamino]-1H-pyrimidin-6-one is O=c1[nH]cnc(NCCCOCCO)c1Cl.
What is the InChIKey of 5-chloro-4-[3-(2-hydroxyethoxy)propylamino]-1H-pyrimidin-6-one?
The InChIKey is WTWJCVZIZMXGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O3/c10-7-8(12-6-13-9(7)15)11-2-1-4-16-5-3-14/h6,14H,1-5H2,(H2,11,12,13,15).
What are the key properties of 5-chloro-4-[3-(2-hydroxyethoxy)propylamino]-1H-pyrimidin-6-one?
5-chloro-4-[3-(2-hydroxyethoxy)propylamino]-1H-pyrimidin-6-one has a molecular weight of 247.68 g/mol, XLogP of 0.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[3-(2-hydroxyethoxy)propylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136730529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).