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

C10H15Cl2N3O — CID 136971917

IUPAC5-chloro-4-[3-(chloromethyl)pentan-3-ylamino]-1H-pyrimidin-6-one
SMILESCCC(CC)(CCl)Nc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C10H15Cl2N3O/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)
InChIKeyXRBPQDFDIXDOSS-UHFFFAOYSA-N
MW264.16 g/mol
LogP2.63
Rot. Bonds5

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

5-chloro-4-[3-(chloromethyl)pentan-3-ylamino]-1H-pyrimidin-6-one (PubChem CID 136971917) has the molecular formula C10H15Cl2N3O and a molecular weight of 264.16 g/mol. Its IUPAC name is 5-chloro-4-[3-(chloromethyl)pentan-3-ylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[3-(chloromethyl)pentan-3-ylamino]-1H-pyrimidin-6-one
PubChem CID136971917
Molecular FormulaC10H15Cl2N3O
Molecular Weight264.16 g/mol
Exact Mass263.06
IUPAC Name5-chloro-4-[3-(chloromethyl)pentan-3-ylamino]-1H-pyrimidin-6-one
SMILESCCC(CC)(CCl)Nc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C10H15Cl2N3O/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)
InChIKeyXRBPQDFDIXDOSS-UHFFFAOYSA-N
XLogP2.63
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.16
LogP ≤ 52.63
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-[2-(2-chloroethyl)pentylamino]-1H-pyrimidin-6-one
CID 136704114
5-chloro-4-[[4-(chloromethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one
CID 136730482
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
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-chloro-4-(3-methylpentan-3-ylamino)-1H-pyrimidin-6-one
CID 136757524
5-chloro-4-(5-chloropentylamino)-1H-pyrimidin-6-one
CID 136759226
5-chloro-4-(4-chlorobutylamino)-1H-pyrimidin-6-one
CID 136772480
5-chloro-4-[(2-chloro-3-ethylpentyl)amino]-1H-pyrimidin-6-one
CID 136817747
5-chloro-4-[5-chloropentyl(methyl)amino]-1H-pyrimidin-6-one
CID 136829848
5-chloro-4-[(1-chloro-4-methylpentan-3-yl)amino]-1H-pyrimidin-6-one
CID 136848617

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[3-(chloromethyl)pentan-3-ylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[3-(chloromethyl)pentan-3-ylamino]-1H-pyrimidin-6-one (CID 136971917) is 5-chloro-4-[3-(chloromethyl)pentan-3-ylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[3-(chloromethyl)pentan-3-ylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[3-(chloromethyl)pentan-3-ylamino]-1H-pyrimidin-6-one is CCC(CC)(CCl)Nc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[3-(chloromethyl)pentan-3-ylamino]-1H-pyrimidin-6-one?
The InChIKey is XRBPQDFDIXDOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15Cl2N3O/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 5-chloro-4-[3-(chloromethyl)pentan-3-ylamino]-1H-pyrimidin-6-one?
5-chloro-4-[3-(chloromethyl)pentan-3-ylamino]-1H-pyrimidin-6-one has a molecular weight of 264.16 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[3-(chloromethyl)pentan-3-ylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136971917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).