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

C12H20ClN3O2 — CID 135453923

IUPAC4-[butyl(4-hydroxybutyl)amino]-2-chloro-1H-pyrimidin-6-one
SMILESCCCCN(CCCCO)c1cc(=O)[nH]c(Cl)n1
InChIInChI=1S/C12H20ClN3O2/c1-2-3-6-16(7-4-5-8-17)10-9-11(18)15-12(13)14-10/h9,17H,2-8H2,1H3,(H,14,15,18)
InChIKeyQZLDIEYJTCLXEN-UHFFFAOYSA-N
MW273.76 g/mol
LogP1.80
Rot. Bonds8

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

4-[butyl(4-hydroxybutyl)amino]-2-chloro-1H-pyrimidin-6-one (PubChem CID 135453923) has the molecular formula C12H20ClN3O2 and a molecular weight of 273.76 g/mol. Its IUPAC name is 4-[butyl(4-hydroxybutyl)amino]-2-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[butyl(4-hydroxybutyl)amino]-2-chloro-1H-pyrimidin-6-one
PubChem CID135453923
Molecular FormulaC12H20ClN3O2
Molecular Weight273.76 g/mol
Exact Mass273.12
IUPAC Name4-[butyl(4-hydroxybutyl)amino]-2-chloro-1H-pyrimidin-6-one
SMILESCCCCN(CCCCO)c1cc(=O)[nH]c(Cl)n1
InChIInChI=1S/C12H20ClN3O2/c1-2-3-6-16(7-4-5-8-17)10-9-11(18)15-12(13)14-10/h9,17H,2-8H2,1H3,(H,14,15,18)
InChIKeyQZLDIEYJTCLXEN-UHFFFAOYSA-N
XLogP1.80
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 51.80
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(methyl)amino]-1H-pyrimidin-6-one
CID 135412679
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]-1H-pyrimidin-6-one
CID 135492319
2-ethyl-4-(4-hydroxybutylamino)-1H-pyrimidin-6-one
CID 136772464
4-(4-hydroxybutylamino)-2-methyl-1H-pyrimidin-6-one
CID 136772468
4-(4-hydroxybutylamino)-1H-pyrimidin-6-one
CID 136772474
6-[Butyl(2-hydroxyethyl)amino]-3,4-dihydropyrimidin-4-one
CID 136957602

Frequently Asked Questions

What is the IUPAC name of 4-[butyl(4-hydroxybutyl)amino]-2-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-[butyl(4-hydroxybutyl)amino]-2-chloro-1H-pyrimidin-6-one (CID 135453923) is 4-[butyl(4-hydroxybutyl)amino]-2-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[butyl(4-hydroxybutyl)amino]-2-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-[butyl(4-hydroxybutyl)amino]-2-chloro-1H-pyrimidin-6-one is CCCCN(CCCCO)c1cc(=O)[nH]c(Cl)n1.
What is the InChIKey of 4-[butyl(4-hydroxybutyl)amino]-2-chloro-1H-pyrimidin-6-one?
The InChIKey is QZLDIEYJTCLXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O2/c1-2-3-6-16(7-4-5-8-17)10-9-11(18)15-12(13)14-10/h9,17H,2-8H2,1H3,(H,14,15,18).
What are the key properties of 4-[butyl(4-hydroxybutyl)amino]-2-chloro-1H-pyrimidin-6-one?
4-[butyl(4-hydroxybutyl)amino]-2-chloro-1H-pyrimidin-6-one has a molecular weight of 273.76 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl(4-hydroxybutyl)amino]-2-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 135453923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).