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

C9H13Cl2N3O2 — CID 136971827

IUPAC5-chloro-4-[(2-chloro-3-methoxypropyl)-methylamino]-1H-pyrimidin-6-one
SMILESCOCC(Cl)CN(C)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H13Cl2N3O2/c1-14(3-6(10)4-16-2)8-7(11)9(15)13-5-12-8/h5-6H,3-4H2,1-2H3,(H,12,13,15)
InChIKeyNRIAPSRTOFKMRC-UHFFFAOYSA-N
MW266.13 g/mol
LogP1.11
Rot. Bonds5

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

5-chloro-4-[(2-chloro-3-methoxypropyl)-methylamino]-1H-pyrimidin-6-one (PubChem CID 136971827) has the molecular formula C9H13Cl2N3O2 and a molecular weight of 266.13 g/mol. Its IUPAC name is 5-chloro-4-[(2-chloro-3-methoxypropyl)-methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(2-chloro-3-methoxypropyl)-methylamino]-1H-pyrimidin-6-one
PubChem CID136971827
Molecular FormulaC9H13Cl2N3O2
Molecular Weight266.13 g/mol
Exact Mass265.04
IUPAC Name5-chloro-4-[(2-chloro-3-methoxypropyl)-methylamino]-1H-pyrimidin-6-one
SMILESCOCC(Cl)CN(C)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H13Cl2N3O2/c1-14(3-6(10)4-16-2)8-7(11)9(15)13-5-12-8/h5-6H,3-4H2,1-2H3,(H,12,13,15)
InChIKeyNRIAPSRTOFKMRC-UHFFFAOYSA-N
XLogP1.11
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.13
LogP ≤ 51.11
H-Bond Donors ≤ 51
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-(dimethylamino)propoxy]-1H-pyrimidin-6-one
CID 114676275
5-chloro-4-[3-(2-chloroethoxy)propylamino]-1H-pyrimidin-6-one
CID 136730519
4-[3-(2-chloroethoxy)propylamino]-5-iodo-1H-pyrimidin-6-one
CID 136730521
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-[3-chloropropyl(propan-2-yl)amino]-1H-pyrimidin-6-one
CID 136971772
4-[butyl(2-chloroethyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136971775
5-chloro-4-[2-chloroethyl(methyl)amino]-1H-pyrimidin-6-one
CID 136971783
5-chloro-4-[2-chloroethyl(ethyl)amino]-1H-pyrimidin-6-one
CID 136971792
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)-methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[(2-chloro-3-methoxypropyl)-methylamino]-1H-pyrimidin-6-one (CID 136971827) is 5-chloro-4-[(2-chloro-3-methoxypropyl)-methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[(2-chloro-3-methoxypropyl)-methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[(2-chloro-3-methoxypropyl)-methylamino]-1H-pyrimidin-6-one is COCC(Cl)CN(C)c1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[(2-chloro-3-methoxypropyl)-methylamino]-1H-pyrimidin-6-one?
The InChIKey is NRIAPSRTOFKMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Cl2N3O2/c1-14(3-6(10)4-16-2)8-7(11)9(15)13-5-12-8/h5-6H,3-4H2,1-2H3,(H,12,13,15).
What are the key properties of 5-chloro-4-[(2-chloro-3-methoxypropyl)-methylamino]-1H-pyrimidin-6-one?
5-chloro-4-[(2-chloro-3-methoxypropyl)-methylamino]-1H-pyrimidin-6-one has a molecular weight of 266.13 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(2-chloro-3-methoxypropyl)-methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136971827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).