5-chloro-4-(2,2-dimethoxyethylamino)-1H-pyrimidin-6-one

C8H12ClN3O3 — CID 136713912

IUPAC5-chloro-4-(2,2-dimethoxyethylamino)-1H-pyrimidin-6-one
SMILESCOC(CNc1nc[nH]c(=O)c1Cl)OC
InChIInChI=1S/C8H12ClN3O3/c1-14-5(15-2)3-10-7-6(9)8(13)12-4-11-7/h4-5H,3H2,1-2H3,(H2,10,11,12,13)
InChIKeyFVNBLSLQJDGBQZ-UHFFFAOYSA-N
MW233.66 g/mol
LogP0.45
Rot. Bonds5

About 5-chloro-4-(2,2-dimethoxyethylamino)-1H-pyrimidin-6-one

5-chloro-4-(2,2-dimethoxyethylamino)-1H-pyrimidin-6-one (PubChem CID 136713912) has the molecular formula C8H12ClN3O3 and a molecular weight of 233.66 g/mol. Its IUPAC name is 5-chloro-4-(2,2-dimethoxyethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(2,2-dimethoxyethylamino)-1H-pyrimidin-6-one
PubChem CID136713912
Molecular FormulaC8H12ClN3O3
Molecular Weight233.66 g/mol
Exact Mass233.06
IUPAC Name5-chloro-4-(2,2-dimethoxyethylamino)-1H-pyrimidin-6-one
SMILESCOC(CNc1nc[nH]c(=O)c1Cl)OC
InChIInChI=1S/C8H12ClN3O3/c1-14-5(15-2)3-10-7-6(9)8(13)12-4-11-7/h4-5H,3H2,1-2H3,(H2,10,11,12,13)
InChIKeyFVNBLSLQJDGBQZ-UHFFFAOYSA-N
XLogP0.45
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.66
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-((2,2-Dimethoxyethyl)amino)pyrimidin-4-ol
CID 136713910
5-bromo-4-(2,2-dimethoxyethylamino)-1H-pyrimidin-6-one
CID 136713911
4-(2,2-dimethoxyethylamino)-5-iodo-1H-pyrimidin-6-one
CID 136713913
5-chloro-4-(2-methoxypropylamino)-1H-pyrimidin-6-one
CID 136820292
5-chloro-4-[1-methoxypropan-2-yl(methyl)amino]-1H-pyrimidin-6-one
CID 136971017
5-chloro-4-(2-methoxyethylamino)-1H-pyrimidin-6-one
CID 136973495
5-chloro-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one
CID 136973594
5-chloro-4-(3-methoxypropylamino)-1H-pyrimidin-6-one
CID 136973870
5-chloro-4-(2-ethoxyethylamino)-1H-pyrimidin-6-one
CID 136974082
ethyl 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]acetate
CID 136974095
4-(2-butoxyethylamino)-5-chloro-1H-pyrimidin-6-one
CID 136974563
5-chloro-4-(1-ethoxypropan-2-ylamino)-1H-pyrimidin-6-one
CID 136975107

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(2,2-dimethoxyethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(2,2-dimethoxyethylamino)-1H-pyrimidin-6-one (CID 136713912) is 5-chloro-4-(2,2-dimethoxyethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(2,2-dimethoxyethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(2,2-dimethoxyethylamino)-1H-pyrimidin-6-one is COC(CNc1nc[nH]c(=O)c1Cl)OC.
What is the InChIKey of 5-chloro-4-(2,2-dimethoxyethylamino)-1H-pyrimidin-6-one?
The InChIKey is FVNBLSLQJDGBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O3/c1-14-5(15-2)3-10-7-6(9)8(13)12-4-11-7/h4-5H,3H2,1-2H3,(H2,10,11,12,13).
What are the key properties of 5-chloro-4-(2,2-dimethoxyethylamino)-1H-pyrimidin-6-one?
5-chloro-4-(2,2-dimethoxyethylamino)-1H-pyrimidin-6-one has a molecular weight of 233.66 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2,2-dimethoxyethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136713912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).