4-[3-(chloromethyl)pentan-3-ylamino]-5-iodo-1H-pyrimidin-6-one

C10H15ClIN3O — CID 136971919

IUPAC4-[3-(chloromethyl)pentan-3-ylamino]-5-iodo-1H-pyrimidin-6-one
SMILESCCC(CC)(CCl)Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C10H15ClIN3O/c1-3-10(4-2,5-11)15-8-7(12)9(16)14-6-13-8/h6H,3-5H2,1-2H3,(H2,13,14,15,16)
InChIKeyFAXPNIFODCQUGC-UHFFFAOYSA-N
MW355.61 g/mol
LogP2.58
Rot. Bonds5

About 4-[3-(chloromethyl)pentan-3-ylamino]-5-iodo-1H-pyrimidin-6-one

4-[3-(chloromethyl)pentan-3-ylamino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136971919) has the molecular formula C10H15ClIN3O and a molecular weight of 355.61 g/mol. Its IUPAC name is 4-[3-(chloromethyl)pentan-3-ylamino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[3-(chloromethyl)pentan-3-ylamino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136971919
Molecular FormulaC10H15ClIN3O
Molecular Weight355.61 g/mol
Exact Mass354.99
IUPAC Name4-[3-(chloromethyl)pentan-3-ylamino]-5-iodo-1H-pyrimidin-6-one
SMILESCCC(CC)(CCl)Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C10H15ClIN3O/c1-3-10(4-2,5-11)15-8-7(12)9(16)14-6-13-8/h6H,3-5H2,1-2H3,(H2,13,14,15,16)
InChIKeyFAXPNIFODCQUGC-UHFFFAOYSA-N
XLogP2.58
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.61
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2-chloroethyl)pentylamino]-5-iodo-1H-pyrimidin-6-one
CID 136704115
4-[[4-(chloromethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136730484
5-chloro-4-[(1-chloro-3-methylpentan-3-yl)amino]-1H-pyrimidin-6-one
CID 136757491
4-[(1-chloro-3-methylpentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136757492
5-bromo-4-[(1-chloro-3-methylpentan-3-yl)amino]-1H-pyrimidin-6-one
CID 136757493
5-iodo-4-(3-methylpentan-3-ylamino)-1H-pyrimidin-6-one
CID 136757521
5-chloro-4-(3-methylpentan-3-ylamino)-1H-pyrimidin-6-one
CID 136757524
4-(5-chloropentylamino)-5-iodo-1H-pyrimidin-6-one
CID 136759228
4-(4-chlorobutylamino)-5-iodo-1H-pyrimidin-6-one
CID 136772482
4-[(2-chloro-3-ethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136817749
4-[(1-chloro-4-methylpentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136848619
4-[(1-chloro-4,4-dimethylpentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136848623

Frequently Asked Questions

What is the IUPAC name of 4-[3-(chloromethyl)pentan-3-ylamino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[3-(chloromethyl)pentan-3-ylamino]-5-iodo-1H-pyrimidin-6-one (CID 136971919) is 4-[3-(chloromethyl)pentan-3-ylamino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[3-(chloromethyl)pentan-3-ylamino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[3-(chloromethyl)pentan-3-ylamino]-5-iodo-1H-pyrimidin-6-one is CCC(CC)(CCl)Nc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[3-(chloromethyl)pentan-3-ylamino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is FAXPNIFODCQUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClIN3O/c1-3-10(4-2,5-11)15-8-7(12)9(16)14-6-13-8/h6H,3-5H2,1-2H3,(H2,13,14,15,16).
What are the key properties of 4-[3-(chloromethyl)pentan-3-ylamino]-5-iodo-1H-pyrimidin-6-one?
4-[3-(chloromethyl)pentan-3-ylamino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 355.61 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(chloromethyl)pentan-3-ylamino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136971919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).