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

C9H13Cl2N3O2 — CID 136730519

IUPAC5-chloro-4-[3-(2-chloroethoxy)propylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCCOCCCl)c1Cl
InChIInChI=1S/C9H13Cl2N3O2/c10-2-5-16-4-1-3-12-8-7(11)9(15)14-6-13-8/h6H,1-5H2,(H2,12,13,14,15)
InChIKeyYYJCYDNSIONRSN-UHFFFAOYSA-N
MW266.13 g/mol
LogP1.48
Rot. Bonds7

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

5-chloro-4-[3-(2-chloroethoxy)propylamino]-1H-pyrimidin-6-one (PubChem CID 136730519) has the molecular formula C9H13Cl2N3O2 and a molecular weight of 266.13 g/mol. Its IUPAC name is 5-chloro-4-[3-(2-chloroethoxy)propylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[3-(2-chloroethoxy)propylamino]-1H-pyrimidin-6-one
PubChem CID136730519
Molecular FormulaC9H13Cl2N3O2
Molecular Weight266.13 g/mol
Exact Mass265.04
IUPAC Name5-chloro-4-[3-(2-chloroethoxy)propylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCCOCCCl)c1Cl
InChIInChI=1S/C9H13Cl2N3O2/c10-2-5-16-4-1-3-12-8-7(11)9(15)14-6-13-8/h6H,1-5H2,(H2,12,13,14,15)
InChIKeyYYJCYDNSIONRSN-UHFFFAOYSA-N
XLogP1.48
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.13
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[3-(2-chloroethoxy)propylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[3-(2-chloroethoxy)propylamino]-1H-pyrimidin-6-one (CID 136730519) is 5-chloro-4-[3-(2-chloroethoxy)propylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[3-(2-chloroethoxy)propylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[3-(2-chloroethoxy)propylamino]-1H-pyrimidin-6-one is O=c1[nH]cnc(NCCCOCCCl)c1Cl.
What is the InChIKey of 5-chloro-4-[3-(2-chloroethoxy)propylamino]-1H-pyrimidin-6-one?
The InChIKey is YYJCYDNSIONRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Cl2N3O2/c10-2-5-16-4-1-3-12-8-7(11)9(15)14-6-13-8/h6H,1-5H2,(H2,12,13,14,15).
What are the key properties of 5-chloro-4-[3-(2-chloroethoxy)propylamino]-1H-pyrimidin-6-one?
5-chloro-4-[3-(2-chloroethoxy)propylamino]-1H-pyrimidin-6-one has a molecular weight of 266.13 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[3-(2-chloroethoxy)propylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136730519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).