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

C11H19ClN4O — CID 136908659

IUPAC5-chloro-4-[3-[methyl(propan-2-yl)amino]propylamino]-1H-pyrimidin-6-one
SMILESCC(C)N(C)CCCNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C11H19ClN4O/c1-8(2)16(3)6-4-5-13-10-9(12)11(17)15-7-14-10/h7-8H,4-6H2,1-3H3,(H2,13,14,15,17)
InChIKeySCEVRDFCQIZJJV-UHFFFAOYSA-N
MW258.75 g/mol
LogP1.57
Rot. Bonds6

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

5-chloro-4-[3-[methyl(propan-2-yl)amino]propylamino]-1H-pyrimidin-6-one (PubChem CID 136908659) has the molecular formula C11H19ClN4O and a molecular weight of 258.75 g/mol. Its IUPAC name is 5-chloro-4-[3-[methyl(propan-2-yl)amino]propylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[3-[methyl(propan-2-yl)amino]propylamino]-1H-pyrimidin-6-one
PubChem CID136908659
Molecular FormulaC11H19ClN4O
Molecular Weight258.75 g/mol
Exact Mass258.12
IUPAC Name5-chloro-4-[3-[methyl(propan-2-yl)amino]propylamino]-1H-pyrimidin-6-one
SMILESCC(C)N(C)CCCNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C11H19ClN4O/c1-8(2)16(3)6-4-5-13-10-9(12)11(17)15-7-14-10/h7-8H,4-6H2,1-3H3,(H2,13,14,15,17)
InChIKeySCEVRDFCQIZJJV-UHFFFAOYSA-N
XLogP1.57
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 51.57
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-[methyl(propan-2-yl)amino]propylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[3-[methyl(propan-2-yl)amino]propylamino]-1H-pyrimidin-6-one (CID 136908659) is 5-chloro-4-[3-[methyl(propan-2-yl)amino]propylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[3-[methyl(propan-2-yl)amino]propylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[3-[methyl(propan-2-yl)amino]propylamino]-1H-pyrimidin-6-one is CC(C)N(C)CCCNc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[3-[methyl(propan-2-yl)amino]propylamino]-1H-pyrimidin-6-one?
The InChIKey is SCEVRDFCQIZJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN4O/c1-8(2)16(3)6-4-5-13-10-9(12)11(17)15-7-14-10/h7-8H,4-6H2,1-3H3,(H2,13,14,15,17).
What are the key properties of 5-chloro-4-[3-[methyl(propan-2-yl)amino]propylamino]-1H-pyrimidin-6-one?
5-chloro-4-[3-[methyl(propan-2-yl)amino]propylamino]-1H-pyrimidin-6-one has a molecular weight of 258.75 g/mol, XLogP of 1.57, 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-[methyl(propan-2-yl)amino]propylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136908659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).