5-chloro-4-(3-chlorobutylamino)-1H-pyrimidin-6-one

C8H11Cl2N3O — CID 136971898

IUPAC5-chloro-4-(3-chlorobutylamino)-1H-pyrimidin-6-one
SMILESCC(Cl)CCNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H11Cl2N3O/c1-5(9)2-3-11-7-6(10)8(14)13-4-12-7/h4-5H,2-3H2,1H3,(H2,11,12,13,14)
InChIKeyRRAQAKCFFATBDQ-UHFFFAOYSA-N
MW236.10 g/mol
LogP1.85
Rot. Bonds4

About 5-chloro-4-(3-chlorobutylamino)-1H-pyrimidin-6-one

5-chloro-4-(3-chlorobutylamino)-1H-pyrimidin-6-one (PubChem CID 136971898) has the molecular formula C8H11Cl2N3O and a molecular weight of 236.10 g/mol. Its IUPAC name is 5-chloro-4-(3-chlorobutylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(3-chlorobutylamino)-1H-pyrimidin-6-one
PubChem CID136971898
Molecular FormulaC8H11Cl2N3O
Molecular Weight236.10 g/mol
Exact Mass235.03
IUPAC Name5-chloro-4-(3-chlorobutylamino)-1H-pyrimidin-6-one
SMILESCC(Cl)CCNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H11Cl2N3O/c1-5(9)2-3-11-7-6(10)8(14)13-4-12-7/h4-5H,2-3H2,1H3,(H2,11,12,13,14)
InChIKeyRRAQAKCFFATBDQ-UHFFFAOYSA-N
XLogP1.85
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.10
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
CID 136976590
5-chloro-4-(3-fluoropropylamino)-1H-pyrimidin-6-one
CID 137273178
4-(5-aminopentylamino)-5-chloro-1H-pyrimidin-6-one
CID 136689845
5-chloro-4-[2-(2-chloroethyl)pentylamino]-1H-pyrimidin-6-one
CID 136704114
5-chloro-4-(6-chlorohexylamino)-1H-pyrimidin-6-one
CID 136755785
5-chloro-4-[(1-chloro-3-methylpentan-3-yl)amino]-1H-pyrimidin-6-one
CID 136757491
5-chloro-4-(5-chloropentylamino)-1H-pyrimidin-6-one
CID 136759226
5-chloro-4-(4-chlorobutylamino)-1H-pyrimidin-6-one
CID 136772480
4-(4-chlorobutylamino)-5-iodo-1H-pyrimidin-6-one
CID 136772482
5-chloro-4-[(3-chloro-4-methoxybutyl)amino]-1H-pyrimidin-6-one
CID 136805748
5-chloro-4-[(2-chloro-3-ethylpentyl)amino]-1H-pyrimidin-6-one
CID 136817747
5-chloro-4-[3-chloropropyl(cyclobutyl)amino]-1H-pyrimidin-6-one
CID 136827324

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3-chlorobutylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(3-chlorobutylamino)-1H-pyrimidin-6-one (CID 136971898) is 5-chloro-4-(3-chlorobutylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(3-chlorobutylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(3-chlorobutylamino)-1H-pyrimidin-6-one is CC(Cl)CCNc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-(3-chlorobutylamino)-1H-pyrimidin-6-one?
The InChIKey is RRAQAKCFFATBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Cl2N3O/c1-5(9)2-3-11-7-6(10)8(14)13-4-12-7/h4-5H,2-3H2,1H3,(H2,11,12,13,14).
What are the key properties of 5-chloro-4-(3-chlorobutylamino)-1H-pyrimidin-6-one?
5-chloro-4-(3-chlorobutylamino)-1H-pyrimidin-6-one has a molecular weight of 236.10 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(3-chlorobutylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136971898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).