5-chloro-4-[3-chloropropyl(propan-2-yl)amino]-1H-pyrimidin-6-one

C10H15Cl2N3O — CID 136971772

IUPAC5-chloro-4-[3-chloropropyl(propan-2-yl)amino]-1H-pyrimidin-6-one
SMILESCC(C)N(CCCCl)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C10H15Cl2N3O/c1-7(2)15(5-3-4-11)9-8(12)10(16)14-6-13-9/h6-7H,3-5H2,1-2H3,(H,13,14,16)
InChIKeyYCSNHYJGHAHFOH-UHFFFAOYSA-N
MW264.16 g/mol
LogP2.27
Rot. Bonds5

About 5-chloro-4-[3-chloropropyl(propan-2-yl)amino]-1H-pyrimidin-6-one

5-chloro-4-[3-chloropropyl(propan-2-yl)amino]-1H-pyrimidin-6-one (PubChem CID 136971772) has the molecular formula C10H15Cl2N3O and a molecular weight of 264.16 g/mol. Its IUPAC name is 5-chloro-4-[3-chloropropyl(propan-2-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[3-chloropropyl(propan-2-yl)amino]-1H-pyrimidin-6-one
PubChem CID136971772
Molecular FormulaC10H15Cl2N3O
Molecular Weight264.16 g/mol
Exact Mass263.06
IUPAC Name5-chloro-4-[3-chloropropyl(propan-2-yl)amino]-1H-pyrimidin-6-one
SMILESCC(C)N(CCCCl)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C10H15Cl2N3O/c1-7(2)15(5-3-4-11)9-8(12)10(16)14-6-13-9/h6-7H,3-5H2,1-2H3,(H,13,14,16)
InChIKeyYCSNHYJGHAHFOH-UHFFFAOYSA-N
XLogP2.27
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.16
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[3-chloropropyl(propan-2-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[3-chloropropyl(propan-2-yl)amino]-1H-pyrimidin-6-one (CID 136971772) is 5-chloro-4-[3-chloropropyl(propan-2-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[3-chloropropyl(propan-2-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[3-chloropropyl(propan-2-yl)amino]-1H-pyrimidin-6-one is CC(C)N(CCCCl)c1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[3-chloropropyl(propan-2-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is YCSNHYJGHAHFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15Cl2N3O/c1-7(2)15(5-3-4-11)9-8(12)10(16)14-6-13-9/h6-7H,3-5H2,1-2H3,(H,13,14,16).
What are the key properties of 5-chloro-4-[3-chloropropyl(propan-2-yl)amino]-1H-pyrimidin-6-one?
5-chloro-4-[3-chloropropyl(propan-2-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 264.16 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[3-chloropropyl(propan-2-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136971772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).