1-(2-aminopyrimidin-4-yl)-2-chloroethanone

C6H6ClN3O — CID 141454740

IUPAC1-(2-aminopyrimidin-4-yl)-2-chloroethanone
SMILESNc1nccc(C(=O)CCl)n1
InChIInChI=1S/C6H6ClN3O/c7-3-5(11)4-1-2-9-6(8)10-4/h1-2H,3H2,(H2,8,9,10)
InChIKeyAKIHKHTUUAHAPS-UHFFFAOYSA-N
MW171.59 g/mol
LogP0.48
Rot. Bonds2

About 1-(2-aminopyrimidin-4-yl)-2-chloroethanone

1-(2-aminopyrimidin-4-yl)-2-chloroethanone (PubChem CID 141454740) has the molecular formula C6H6ClN3O and a molecular weight of 171.59 g/mol. Its IUPAC name is 1-(2-aminopyrimidin-4-yl)-2-chloroethanone.

Molecular Properties

Compound Name1-(2-aminopyrimidin-4-yl)-2-chloroethanone
PubChem CID141454740
Molecular FormulaC6H6ClN3O
Molecular Weight171.59 g/mol
Exact Mass171.02
IUPAC Name1-(2-aminopyrimidin-4-yl)-2-chloroethanone
SMILESNc1nccc(C(=O)CCl)n1
InChIInChI=1S/C6H6ClN3O/c7-3-5(11)4-1-2-9-6(8)10-4/h1-2H,3H2,(H2,8,9,10)
InChIKeyAKIHKHTUUAHAPS-UHFFFAOYSA-N
XLogP0.48
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.59
LogP ≤ 50.48
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

N-[4-(2-chloroacetyl)pyrimidin-2-yl]-2-methylpropanamide
CID 138484901
4-(chloromethyl)pyrimidin-2-amine
CID 20557938
oxalic acid;pyrimidine-2,4-diamine
CID 69114148
(2-aminopyrimidin-4-yl)-morpholin-4-ylmethanone
CID 117212768
2-amino-N-pyrrolidin-3-ylpyrimidine-4-carboxamide
CID 142582873
1-(2-amino-3-pyridinyl)-2-chloroethanone
CID 88729887
1-(5-bromo-6-chloro-2-pyridinyl)-2-chloroethanone
CID 130132409
ethyl 3-(2-aminopyrimidin-4-yl)-2-cyano-3-oxopropanoate
CID 69096646
(2-methoxyphenyl) 2-aminopyrimidine-4-carboxylate
CID 117212800
2-(2-aminopyrimidin-4-yl)ethanol
CID 22444209
2-bromo-1-(2-methylpyrimidin-4-yl)ethanone
CID 130867076
N,N-dimethylacetamide;pyrimidine-2,4-diamine
CID 139062338

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminopyrimidin-4-yl)-2-chloroethanone?
The IUPAC name of 1-(2-aminopyrimidin-4-yl)-2-chloroethanone (CID 141454740) is 1-(2-aminopyrimidin-4-yl)-2-chloroethanone.
What is the SMILES notation for 1-(2-aminopyrimidin-4-yl)-2-chloroethanone?
The canonical SMILES for 1-(2-aminopyrimidin-4-yl)-2-chloroethanone is Nc1nccc(C(=O)CCl)n1.
What is the InChIKey of 1-(2-aminopyrimidin-4-yl)-2-chloroethanone?
The InChIKey is AKIHKHTUUAHAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN3O/c7-3-5(11)4-1-2-9-6(8)10-4/h1-2H,3H2,(H2,8,9,10).
What are the key properties of 1-(2-aminopyrimidin-4-yl)-2-chloroethanone?
1-(2-aminopyrimidin-4-yl)-2-chloroethanone has a molecular weight of 171.59 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminopyrimidin-4-yl)-2-chloroethanone is sourced from PubChem (CID 141454740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).