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

C9H13ClIN3O2 — CID 136730521

IUPAC4-[3-(2-chloroethoxy)propylamino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCCOCCCl)c1I
InChIInChI=1S/C9H13ClIN3O2/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)
InChIKeyCKMCVTRYVPDYRE-UHFFFAOYSA-N
MW357.58 g/mol
LogP1.43
Rot. Bonds7

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

4-[3-(2-chloroethoxy)propylamino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136730521) has the molecular formula C9H13ClIN3O2 and a molecular weight of 357.58 g/mol. Its IUPAC name is 4-[3-(2-chloroethoxy)propylamino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[3-(2-chloroethoxy)propylamino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136730521
Molecular FormulaC9H13ClIN3O2
Molecular Weight357.58 g/mol
Exact Mass356.97
IUPAC Name4-[3-(2-chloroethoxy)propylamino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCCOCCCl)c1I
InChIInChI=1S/C9H13ClIN3O2/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)
InChIKeyCKMCVTRYVPDYRE-UHFFFAOYSA-N
XLogP1.43
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.58
LogP ≤ 51.43
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-iodo-4-[3-(2-methylpropoxy)propylamino]-1H-pyrimidin-6-one
CID 136689231
5-chloro-4-[3-(2-chloroethoxy)propylamino]-1H-pyrimidin-6-one
CID 136730519
5-bromo-4-[3-(2-chloroethoxy)propylamino]-1H-pyrimidin-6-one
CID 136730520
4-[3-(2-aminoethoxy)propylamino]-5-iodo-1H-pyrimidin-6-one
CID 136730540
4-[(3-chloro-4-methoxybutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136805749
5-iodo-4-[3-(2-methoxyethoxy)propylamino]-1H-pyrimidin-6-one
CID 136954299
4-(3-ethoxypropylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956013
5-iodo-4-(3-propoxypropylamino)-1H-pyrimidin-6-one
CID 136957025
4-(3-butoxypropylamino)-5-iodo-1H-pyrimidin-6-one
CID 136957184
5-chloro-4-[(2-chloro-3-methoxypropyl)-methylamino]-1H-pyrimidin-6-one
CID 136971827
4-[(2-chloro-3-methoxypropyl)-methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136971829
4-(3-chloropropylamino)-5-iodo-1H-pyrimidin-6-one
CID 136971847

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chloroethoxy)propylamino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[3-(2-chloroethoxy)propylamino]-5-iodo-1H-pyrimidin-6-one (CID 136730521) is 4-[3-(2-chloroethoxy)propylamino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[3-(2-chloroethoxy)propylamino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[3-(2-chloroethoxy)propylamino]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(NCCCOCCCl)c1I.
What is the InChIKey of 4-[3-(2-chloroethoxy)propylamino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is CKMCVTRYVPDYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClIN3O2/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 4-[3-(2-chloroethoxy)propylamino]-5-iodo-1H-pyrimidin-6-one?
4-[3-(2-chloroethoxy)propylamino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 357.58 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chloroethoxy)propylamino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136730521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).