5-chloro-4-[3-[cyclohexyl(methyl)amino]propylamino]-1H-pyrimidin-6-one

C14H23ClN4O — CID 136974275

IUPAC5-chloro-4-[3-[cyclohexyl(methyl)amino]propylamino]-1H-pyrimidin-6-one
SMILESCN(CCCNc1nc[nH]c(=O)c1Cl)C1CCCCC1
InChIInChI=1S/C14H23ClN4O/c1-19(11-6-3-2-4-7-11)9-5-8-16-13-12(15)14(20)18-10-17-13/h10-11H,2-9H2,1H3,(H2,16,17,18,20)
InChIKeyZEKMEQXPTQVIGA-UHFFFAOYSA-N
MW298.82 g/mol
LogP2.49
Rot. Bonds6

About 5-chloro-4-[3-[cyclohexyl(methyl)amino]propylamino]-1H-pyrimidin-6-one

5-chloro-4-[3-[cyclohexyl(methyl)amino]propylamino]-1H-pyrimidin-6-one (PubChem CID 136974275) has the molecular formula C14H23ClN4O and a molecular weight of 298.82 g/mol. Its IUPAC name is 5-chloro-4-[3-[cyclohexyl(methyl)amino]propylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[3-[cyclohexyl(methyl)amino]propylamino]-1H-pyrimidin-6-one
PubChem CID136974275
Molecular FormulaC14H23ClN4O
Molecular Weight298.82 g/mol
Exact Mass298.16
IUPAC Name5-chloro-4-[3-[cyclohexyl(methyl)amino]propylamino]-1H-pyrimidin-6-one
SMILESCN(CCCNc1nc[nH]c(=O)c1Cl)C1CCCCC1
InChIInChI=1S/C14H23ClN4O/c1-19(11-6-3-2-4-7-11)9-5-8-16-13-12(15)14(20)18-10-17-13/h10-11H,2-9H2,1H3,(H2,16,17,18,20)
InChIKeyZEKMEQXPTQVIGA-UHFFFAOYSA-N
XLogP2.49
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.82
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[3-[cyclohexyl(methyl)amino]propylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[3-[cyclohexyl(methyl)amino]propylamino]-1H-pyrimidin-6-one (CID 136974275) is 5-chloro-4-[3-[cyclohexyl(methyl)amino]propylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[3-[cyclohexyl(methyl)amino]propylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[3-[cyclohexyl(methyl)amino]propylamino]-1H-pyrimidin-6-one is CN(CCCNc1nc[nH]c(=O)c1Cl)C1CCCCC1.
What is the InChIKey of 5-chloro-4-[3-[cyclohexyl(methyl)amino]propylamino]-1H-pyrimidin-6-one?
The InChIKey is ZEKMEQXPTQVIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN4O/c1-19(11-6-3-2-4-7-11)9-5-8-16-13-12(15)14(20)18-10-17-13/h10-11H,2-9H2,1H3,(H2,16,17,18,20).
What are the key properties of 5-chloro-4-[3-[cyclohexyl(methyl)amino]propylamino]-1H-pyrimidin-6-one?
5-chloro-4-[3-[cyclohexyl(methyl)amino]propylamino]-1H-pyrimidin-6-one has a molecular weight of 298.82 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[3-[cyclohexyl(methyl)amino]propylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136974275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).