2-chloro-4-[4-hydroxybutyl(methyl)amino]-1H-pyrimidin-6-one

C9H14ClN3O2 — CID 135412679

IUPAC2-chloro-4-[4-hydroxybutyl(methyl)amino]-1H-pyrimidin-6-one
SMILESCN(CCCCO)c1cc(=O)[nH]c(Cl)n1
InChIInChI=1S/C9H14ClN3O2/c1-13(4-2-3-5-14)7-6-8(15)12-9(10)11-7/h6,14H,2-5H2,1H3,(H,11,12,15)
InChIKeyRVAJGIISNKUIJG-UHFFFAOYSA-N
MW231.68 g/mol
LogP0.63
Rot. Bonds5

About 2-chloro-4-[4-hydroxybutyl(methyl)amino]-1H-pyrimidin-6-one

2-chloro-4-[4-hydroxybutyl(methyl)amino]-1H-pyrimidin-6-one (PubChem CID 135412679) has the molecular formula C9H14ClN3O2 and a molecular weight of 231.68 g/mol. Its IUPAC name is 2-chloro-4-[4-hydroxybutyl(methyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-chloro-4-[4-hydroxybutyl(methyl)amino]-1H-pyrimidin-6-one
PubChem CID135412679
Molecular FormulaC9H14ClN3O2
Molecular Weight231.68 g/mol
Exact Mass231.08
IUPAC Name2-chloro-4-[4-hydroxybutyl(methyl)amino]-1H-pyrimidin-6-one
SMILESCN(CCCCO)c1cc(=O)[nH]c(Cl)n1
InChIInChI=1S/C9H14ClN3O2/c1-13(4-2-3-5-14)7-6-8(15)12-9(10)11-7/h6,14H,2-5H2,1H3,(H,11,12,15)
InChIKeyRVAJGIISNKUIJG-UHFFFAOYSA-N
XLogP0.63
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-Amino-6-(4-hydroxybutylamino)pyrimidin-4-ol
CID 135474610
4-[4-hydroxybutyl(propyl)amino]-1H-pyrimidin-6-one
CID 135412672
2-chloro-4-[4-hydroxybutyl(propyl)amino]-1H-pyrimidin-6-one
CID 135438160
2-chloro-4-[ethyl(4-hydroxybutyl)amino]-1H-pyrimidin-6-one
CID 135449057
4-[4-hydroxybutyl(methyl)amino]-1H-pyrimidin-6-one
CID 135453817
4-[ethyl(4-hydroxybutyl)amino]-1H-pyrimidin-6-one
CID 135453823
4-[butyl(4-hydroxybutyl)amino]-2-chloro-1H-pyrimidin-6-one
CID 135453923
4-[butyl(4-hydroxybutyl)amino]-1H-pyrimidin-6-one
CID 135492319
4-(4-hydroxybutylamino)-2-methyl-1H-pyrimidin-6-one
CID 136772468
4-(4-hydroxybutylamino)-1H-pyrimidin-6-one
CID 136772474
4-(4-hydroxypentylamino)-1H-pyrimidin-6-one
CID 136902424
4-[(4-hydroxy-2-methylbutyl)amino]-1H-pyrimidin-6-one
CID 136956911

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-hydroxybutyl(methyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 2-chloro-4-[4-hydroxybutyl(methyl)amino]-1H-pyrimidin-6-one (CID 135412679) is 2-chloro-4-[4-hydroxybutyl(methyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-chloro-4-[4-hydroxybutyl(methyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 2-chloro-4-[4-hydroxybutyl(methyl)amino]-1H-pyrimidin-6-one is CN(CCCCO)c1cc(=O)[nH]c(Cl)n1.
What is the InChIKey of 2-chloro-4-[4-hydroxybutyl(methyl)amino]-1H-pyrimidin-6-one?
The InChIKey is RVAJGIISNKUIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O2/c1-13(4-2-3-5-14)7-6-8(15)12-9(10)11-7/h6,14H,2-5H2,1H3,(H,11,12,15).
What are the key properties of 2-chloro-4-[4-hydroxybutyl(methyl)amino]-1H-pyrimidin-6-one?
2-chloro-4-[4-hydroxybutyl(methyl)amino]-1H-pyrimidin-6-one has a molecular weight of 231.68 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-hydroxybutyl(methyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 135412679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).