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

C9H13BrClN3O2 — CID 136971828

IUPAC5-bromo-4-[(2-chloro-3-methoxypropyl)-methylamino]-1H-pyrimidin-6-one
SMILESCOCC(Cl)CN(C)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H13BrClN3O2/c1-14(3-6(11)4-16-2)8-7(10)9(15)13-5-12-8/h5-6H,3-4H2,1-2H3,(H,12,13,15)
InChIKeyYJYIDGRLPXEODV-UHFFFAOYSA-N
MW310.58 g/mol
LogP1.22
Rot. Bonds5

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

5-bromo-4-[(2-chloro-3-methoxypropyl)-methylamino]-1H-pyrimidin-6-one (PubChem CID 136971828) has the molecular formula C9H13BrClN3O2 and a molecular weight of 310.58 g/mol. Its IUPAC name is 5-bromo-4-[(2-chloro-3-methoxypropyl)-methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(2-chloro-3-methoxypropyl)-methylamino]-1H-pyrimidin-6-one
PubChem CID136971828
Molecular FormulaC9H13BrClN3O2
Molecular Weight310.58 g/mol
Exact Mass308.99
IUPAC Name5-bromo-4-[(2-chloro-3-methoxypropyl)-methylamino]-1H-pyrimidin-6-one
SMILESCOCC(Cl)CN(C)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H13BrClN3O2/c1-14(3-6(11)4-16-2)8-7(10)9(15)13-5-12-8/h5-6H,3-4H2,1-2H3,(H,12,13,15)
InChIKeyYJYIDGRLPXEODV-UHFFFAOYSA-N
XLogP1.22
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.58
LogP ≤ 51.22
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-bromo-4-[3-(2-chloroethoxy)propylamino]-1H-pyrimidin-6-one
CID 136730520
5-bromo-4-[(3-chloro-4-methoxybutyl)amino]-1H-pyrimidin-6-one
CID 136805750
5-bromo-4-(3-ethoxypropylamino)-1H-pyrimidin-6-one
CID 136956015
5-bromo-4-(3-methoxypropylamino)-1H-pyrimidin-6-one
CID 136956034
5-bromo-4-[3-methoxypropyl(methyl)amino]-1H-pyrimidin-6-one
CID 136957802
5-bromo-4-[butyl(2-chloroethyl)amino]-1H-pyrimidin-6-one
CID 136971776
5-bromo-4-[2-chloroethyl(methyl)amino]-1H-pyrimidin-6-one
CID 136971784
5-bromo-4-[2-chloroethyl(ethyl)amino]-1H-pyrimidin-6-one
CID 136971793
5-bromo-4-[2-chloroethyl(propyl)amino]-1H-pyrimidin-6-one
CID 136971802
5-bromo-4-[2-chloroethyl(propan-2-yl)amino]-1H-pyrimidin-6-one
CID 136971808
5-bromo-4-[2-chloropropyl(methyl)amino]-1H-pyrimidin-6-one
CID 136971811
5-chloro-4-[(2-chloro-3-methoxypropyl)-methylamino]-1H-pyrimidin-6-one
CID 136971827

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(2-chloro-3-methoxypropyl)-methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(2-chloro-3-methoxypropyl)-methylamino]-1H-pyrimidin-6-one (CID 136971828) is 5-bromo-4-[(2-chloro-3-methoxypropyl)-methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(2-chloro-3-methoxypropyl)-methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(2-chloro-3-methoxypropyl)-methylamino]-1H-pyrimidin-6-one is COCC(Cl)CN(C)c1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-[(2-chloro-3-methoxypropyl)-methylamino]-1H-pyrimidin-6-one?
The InChIKey is YJYIDGRLPXEODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrClN3O2/c1-14(3-6(11)4-16-2)8-7(10)9(15)13-5-12-8/h5-6H,3-4H2,1-2H3,(H,12,13,15).
What are the key properties of 5-bromo-4-[(2-chloro-3-methoxypropyl)-methylamino]-1H-pyrimidin-6-one?
5-bromo-4-[(2-chloro-3-methoxypropyl)-methylamino]-1H-pyrimidin-6-one has a molecular weight of 310.58 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(2-chloro-3-methoxypropyl)-methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136971828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).