5-chloro-4-[(2-chloro-3-methoxypropyl)amino]-1H-pyrimidin-6-one

C8H11Cl2N3O2 — CID 136971871

IUPAC5-chloro-4-[(2-chloro-3-methoxypropyl)amino]-1H-pyrimidin-6-one
SMILESCOCC(Cl)CNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H11Cl2N3O2/c1-15-3-5(9)2-11-7-6(10)8(14)13-4-12-7/h4-5H,2-3H2,1H3,(H2,11,12,13,14)
InChIKeyQZMXDXBYTNMPPL-UHFFFAOYSA-N
MW252.10 g/mol
LogP1.09
Rot. Bonds5

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

5-chloro-4-[(2-chloro-3-methoxypropyl)amino]-1H-pyrimidin-6-one (PubChem CID 136971871) has the molecular formula C8H11Cl2N3O2 and a molecular weight of 252.10 g/mol. Its IUPAC name is 5-chloro-4-[(2-chloro-3-methoxypropyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(2-chloro-3-methoxypropyl)amino]-1H-pyrimidin-6-one
PubChem CID136971871
Molecular FormulaC8H11Cl2N3O2
Molecular Weight252.10 g/mol
Exact Mass251.02
IUPAC Name5-chloro-4-[(2-chloro-3-methoxypropyl)amino]-1H-pyrimidin-6-one
SMILESCOCC(Cl)CNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H11Cl2N3O2/c1-15-3-5(9)2-11-7-6(10)8(14)13-4-12-7/h4-5H,2-3H2,1H3,(H2,11,12,13,14)
InChIKeyQZMXDXBYTNMPPL-UHFFFAOYSA-N
XLogP1.09
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.10
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-chloroethoxy)propylamino]-1H-pyrimidin-6-one
CID 136730520
4-[3-(2-chloroethoxy)propylamino]-5-iodo-1H-pyrimidin-6-one
CID 136730521
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-[(3-chloro-4-methoxybutyl)amino]-1H-pyrimidin-6-one
CID 136805748
5-chloro-4-(2-methoxypropylamino)-1H-pyrimidin-6-one
CID 136820292
5-chloro-4-[(1-chloro-3-methoxypropan-2-yl)amino]-1H-pyrimidin-6-one
CID 136870570
5-chloro-4-[(4-chloro-1-methoxybutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136901078
5-chloro-4-[2-chloroethyl(propyl)amino]-1H-pyrimidin-6-one
CID 136971801
5-chloro-4-[2-chloropropyl(methyl)amino]-1H-pyrimidin-6-one
CID 136971810

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(2-chloro-3-methoxypropyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[(2-chloro-3-methoxypropyl)amino]-1H-pyrimidin-6-one (CID 136971871) is 5-chloro-4-[(2-chloro-3-methoxypropyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[(2-chloro-3-methoxypropyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[(2-chloro-3-methoxypropyl)amino]-1H-pyrimidin-6-one is COCC(Cl)CNc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[(2-chloro-3-methoxypropyl)amino]-1H-pyrimidin-6-one?
The InChIKey is QZMXDXBYTNMPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Cl2N3O2/c1-15-3-5(9)2-11-7-6(10)8(14)13-4-12-7/h4-5H,2-3H2,1H3,(H2,11,12,13,14).
What are the key properties of 5-chloro-4-[(2-chloro-3-methoxypropyl)amino]-1H-pyrimidin-6-one?
5-chloro-4-[(2-chloro-3-methoxypropyl)amino]-1H-pyrimidin-6-one has a molecular weight of 252.10 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(2-chloro-3-methoxypropyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136971871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).