4-[(3-chloro-4-methoxybutyl)amino]-5-iodo-1H-pyrimidin-6-one

C9H13ClIN3O2 — CID 136805749

IUPAC4-[(3-chloro-4-methoxybutyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCOCC(Cl)CCNc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H13ClIN3O2/c1-16-4-6(10)2-3-12-8-7(11)9(15)14-5-13-8/h5-6H,2-4H2,1H3,(H2,12,13,14,15)
InChIKeyBWDQWEBTVKHIBW-UHFFFAOYSA-N
MW357.58 g/mol
LogP1.43
Rot. Bonds6

About 4-[(3-chloro-4-methoxybutyl)amino]-5-iodo-1H-pyrimidin-6-one

4-[(3-chloro-4-methoxybutyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136805749) has the molecular formula C9H13ClIN3O2 and a molecular weight of 357.58 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxybutyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxybutyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136805749
Molecular FormulaC9H13ClIN3O2
Molecular Weight357.58 g/mol
Exact Mass356.97
IUPAC Name4-[(3-chloro-4-methoxybutyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCOCC(Cl)CCNc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H13ClIN3O2/c1-16-4-6(10)2-3-12-8-7(11)9(15)14-5-13-8/h5-6H,2-4H2,1H3,(H2,12,13,14,15)
InChIKeyBWDQWEBTVKHIBW-UHFFFAOYSA-N
XLogP1.43
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.58
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(3-chloro-4-methoxybutyl)amino]-5-iodo-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-(2-chloroethoxy)propylamino]-5-iodo-1H-pyrimidin-6-one
CID 136730521
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-bromo-4-[(3-chloro-4-methoxybutyl)amino]-1H-pyrimidin-6-one
CID 136805750
4-[(4-chloro-1-methoxybutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136901080
4-(4-chloropentylamino)-5-iodo-1H-pyrimidin-6-one
CID 136902371
5-iodo-4-(4-methoxybutylamino)-1H-pyrimidin-6-one
CID 136956369
4-[(2-chloro-3-methoxypropyl)-methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136971829
4-[2-(2-chloroethoxy)ethylamino]-5-iodo-1H-pyrimidin-6-one
CID 136971864
4-[(2-chloro-3-methoxypropyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136971873
4-(3-chlorobutylamino)-5-iodo-1H-pyrimidin-6-one
CID 136971900
4-[(3-chloro-2-methylpropyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136971927

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxybutyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3-chloro-4-methoxybutyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136805749) is 4-[(3-chloro-4-methoxybutyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3-chloro-4-methoxybutyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3-chloro-4-methoxybutyl)amino]-5-iodo-1H-pyrimidin-6-one is COCC(Cl)CCNc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[(3-chloro-4-methoxybutyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is BWDQWEBTVKHIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClIN3O2/c1-16-4-6(10)2-3-12-8-7(11)9(15)14-5-13-8/h5-6H,2-4H2,1H3,(H2,12,13,14,15).
What are the key properties of 4-[(3-chloro-4-methoxybutyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[(3-chloro-4-methoxybutyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 357.58 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methoxybutyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136805749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).