1-(5-amino-2-chloropyrimidin-4-yl)butan-1-one

C8H10ClN3O — CID 172737614

IUPAC1-(5-amino-2-chloropyrimidin-4-yl)butan-1-one
SMILESCCCC(=O)c1nc(Cl)ncc1N
InChIInChI=1S/C8H10ClN3O/c1-2-3-6(13)7-5(10)4-11-8(9)12-7/h4H,2-3,10H2,1H3
InChIKeyIQSAKYUVNSPWHL-UHFFFAOYSA-N
MW199.64 g/mol
LogP1.70
Rot. Bonds3

About 1-(5-amino-2-chloropyrimidin-4-yl)butan-1-one

1-(5-amino-2-chloropyrimidin-4-yl)butan-1-one (PubChem CID 172737614) has the molecular formula C8H10ClN3O and a molecular weight of 199.64 g/mol. Its IUPAC name is 1-(5-amino-2-chloropyrimidin-4-yl)butan-1-one.

Molecular Properties

Compound Name1-(5-amino-2-chloropyrimidin-4-yl)butan-1-one
PubChem CID172737614
Molecular FormulaC8H10ClN3O
Molecular Weight199.64 g/mol
Exact Mass199.05
IUPAC Name1-(5-amino-2-chloropyrimidin-4-yl)butan-1-one
SMILESCCCC(=O)c1nc(Cl)ncc1N
InChIInChI=1S/C8H10ClN3O/c1-2-3-6(13)7-5(10)4-11-8(9)12-7/h4H,2-3,10H2,1H3
InChIKeyIQSAKYUVNSPWHL-UHFFFAOYSA-N
XLogP1.70
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.64
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2-chloropyrimidin-4-yl)butan-1-one?
The IUPAC name of 1-(5-amino-2-chloropyrimidin-4-yl)butan-1-one (CID 172737614) is 1-(5-amino-2-chloropyrimidin-4-yl)butan-1-one.
What is the SMILES notation for 1-(5-amino-2-chloropyrimidin-4-yl)butan-1-one?
The canonical SMILES for 1-(5-amino-2-chloropyrimidin-4-yl)butan-1-one is CCCC(=O)c1nc(Cl)ncc1N.
What is the InChIKey of 1-(5-amino-2-chloropyrimidin-4-yl)butan-1-one?
The InChIKey is IQSAKYUVNSPWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3O/c1-2-3-6(13)7-5(10)4-11-8(9)12-7/h4H,2-3,10H2,1H3.
What are the key properties of 1-(5-amino-2-chloropyrimidin-4-yl)butan-1-one?
1-(5-amino-2-chloropyrimidin-4-yl)butan-1-one has a molecular weight of 199.64 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2-chloropyrimidin-4-yl)butan-1-one is sourced from PubChem (CID 172737614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).