4-(3-cyclopentylpropylamino)-5-methoxy-1H-pyrimidin-6-one

C13H21N3O2 — CID 136883399

IUPAC4-(3-cyclopentylpropylamino)-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(NCCCC2CCCC2)nc[nH]c1=O
InChIInChI=1S/C13H21N3O2/c1-18-11-12(15-9-16-13(11)17)14-8-4-7-10-5-2-3-6-10/h9-10H,2-8H2,1H3,(H2,14,15,16,17)
InChIKeySEQKBDGVGQWMNA-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.16
Rot. Bonds6

About 4-(3-cyclopentylpropylamino)-5-methoxy-1H-pyrimidin-6-one

4-(3-cyclopentylpropylamino)-5-methoxy-1H-pyrimidin-6-one (PubChem CID 136883399) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-(3-cyclopentylpropylamino)-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-cyclopentylpropylamino)-5-methoxy-1H-pyrimidin-6-one
PubChem CID136883399
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name4-(3-cyclopentylpropylamino)-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(NCCCC2CCCC2)nc[nH]c1=O
InChIInChI=1S/C13H21N3O2/c1-18-11-12(15-9-16-13(11)17)14-8-4-7-10-5-2-3-6-10/h9-10H,2-8H2,1H3,(H2,14,15,16,17)
InChIKeySEQKBDGVGQWMNA-UHFFFAOYSA-N
XLogP2.16
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.16
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 4-(3-cyclopentylpropylamino)-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-cyclopentylpropylamino)-5-methoxy-1H-pyrimidin-6-one (CID 136883399) is 4-(3-cyclopentylpropylamino)-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-cyclopentylpropylamino)-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-cyclopentylpropylamino)-5-methoxy-1H-pyrimidin-6-one is COc1c(NCCCC2CCCC2)nc[nH]c1=O.
What is the InChIKey of 4-(3-cyclopentylpropylamino)-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is SEQKBDGVGQWMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-18-11-12(15-9-16-13(11)17)14-8-4-7-10-5-2-3-6-10/h9-10H,2-8H2,1H3,(H2,14,15,16,17).
What are the key properties of 4-(3-cyclopentylpropylamino)-5-methoxy-1H-pyrimidin-6-one?
4-(3-cyclopentylpropylamino)-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 251.33 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclopentylpropylamino)-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 136883399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).