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

C11H18ClN3O2 — CID 135438160

IUPAC2-chloro-4-[4-hydroxybutyl(propyl)amino]-1H-pyrimidin-6-one
SMILESCCCN(CCCCO)c1cc(=O)[nH]c(Cl)n1
InChIInChI=1S/C11H18ClN3O2/c1-2-5-15(6-3-4-7-16)9-8-10(17)14-11(12)13-9/h8,16H,2-7H2,1H3,(H,13,14,17)
InChIKeyRRDISOACUAHQNS-UHFFFAOYSA-N
MW259.74 g/mol
LogP1.41
Rot. Bonds7

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

2-chloro-4-[4-hydroxybutyl(propyl)amino]-1H-pyrimidin-6-one (PubChem CID 135438160) has the molecular formula C11H18ClN3O2 and a molecular weight of 259.74 g/mol. Its IUPAC name is 2-chloro-4-[4-hydroxybutyl(propyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-chloro-4-[4-hydroxybutyl(propyl)amino]-1H-pyrimidin-6-one
PubChem CID135438160
Molecular FormulaC11H18ClN3O2
Molecular Weight259.74 g/mol
Exact Mass259.11
IUPAC Name2-chloro-4-[4-hydroxybutyl(propyl)amino]-1H-pyrimidin-6-one
SMILESCCCN(CCCCO)c1cc(=O)[nH]c(Cl)n1
InChIInChI=1S/C11H18ClN3O2/c1-2-5-15(6-3-4-7-16)9-8-10(17)14-11(12)13-9/h8,16H,2-7H2,1H3,(H,13,14,17)
InChIKeyRRDISOACUAHQNS-UHFFFAOYSA-N
XLogP1.41
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.74
LogP ≤ 51.41
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-[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
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 2-chloro-4-[4-hydroxybutyl(propyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 2-chloro-4-[4-hydroxybutyl(propyl)amino]-1H-pyrimidin-6-one (CID 135438160) is 2-chloro-4-[4-hydroxybutyl(propyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-chloro-4-[4-hydroxybutyl(propyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 2-chloro-4-[4-hydroxybutyl(propyl)amino]-1H-pyrimidin-6-one is CCCN(CCCCO)c1cc(=O)[nH]c(Cl)n1.
What is the InChIKey of 2-chloro-4-[4-hydroxybutyl(propyl)amino]-1H-pyrimidin-6-one?
The InChIKey is RRDISOACUAHQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O2/c1-2-5-15(6-3-4-7-16)9-8-10(17)14-11(12)13-9/h8,16H,2-7H2,1H3,(H,13,14,17).
What are the key properties of 2-chloro-4-[4-hydroxybutyl(propyl)amino]-1H-pyrimidin-6-one?
2-chloro-4-[4-hydroxybutyl(propyl)amino]-1H-pyrimidin-6-one has a molecular weight of 259.74 g/mol, XLogP of 1.41, 7 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(propyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 135438160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).