5-chloro-4-[2-chloroethyl(propyl)amino]-1H-pyrimidin-6-one

C9H13Cl2N3O — CID 136971801

IUPAC5-chloro-4-[2-chloroethyl(propyl)amino]-1H-pyrimidin-6-one
SMILESCCCN(CCCl)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H13Cl2N3O/c1-2-4-14(5-3-10)8-7(11)9(15)13-6-12-8/h6H,2-5H2,1H3,(H,12,13,15)
InChIKeyIPTLAGDCWVTUMQ-UHFFFAOYSA-N
MW250.13 g/mol
LogP1.88
Rot. Bonds5

About 5-chloro-4-[2-chloroethyl(propyl)amino]-1H-pyrimidin-6-one

5-chloro-4-[2-chloroethyl(propyl)amino]-1H-pyrimidin-6-one (PubChem CID 136971801) has the molecular formula C9H13Cl2N3O and a molecular weight of 250.13 g/mol. Its IUPAC name is 5-chloro-4-[2-chloroethyl(propyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[2-chloroethyl(propyl)amino]-1H-pyrimidin-6-one
PubChem CID136971801
Molecular FormulaC9H13Cl2N3O
Molecular Weight250.13 g/mol
Exact Mass249.04
IUPAC Name5-chloro-4-[2-chloroethyl(propyl)amino]-1H-pyrimidin-6-one
SMILESCCCN(CCCl)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H13Cl2N3O/c1-2-4-14(5-3-10)8-7(11)9(15)13-6-12-8/h6H,2-5H2,1H3,(H,12,13,15)
InChIKeyIPTLAGDCWVTUMQ-UHFFFAOYSA-N
XLogP1.88
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.13
LogP ≤ 51.88
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-[2-chloroethyl(propyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[2-chloroethyl(propyl)amino]-1H-pyrimidin-6-one (CID 136971801) is 5-chloro-4-[2-chloroethyl(propyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[2-chloroethyl(propyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[2-chloroethyl(propyl)amino]-1H-pyrimidin-6-one is CCCN(CCCl)c1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[2-chloroethyl(propyl)amino]-1H-pyrimidin-6-one?
The InChIKey is IPTLAGDCWVTUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Cl2N3O/c1-2-4-14(5-3-10)8-7(11)9(15)13-6-12-8/h6H,2-5H2,1H3,(H,12,13,15).
What are the key properties of 5-chloro-4-[2-chloroethyl(propyl)amino]-1H-pyrimidin-6-one?
5-chloro-4-[2-chloroethyl(propyl)amino]-1H-pyrimidin-6-one has a molecular weight of 250.13 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[2-chloroethyl(propyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136971801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).