4-(3-methoxypropyl)-2-pentyl-1H-pyrimidin-6-one

C13H22N2O2 — CID 136678771

IUPAC4-(3-methoxypropyl)-2-pentyl-1H-pyrimidin-6-one
SMILESCCCCCc1nc(CCCOC)cc(=O)[nH]1
InChIInChI=1S/C13H22N2O2/c1-3-4-5-8-12-14-11(7-6-9-17-2)10-13(16)15-12/h10H,3-9H2,1-2H3,(H,14,15,16)
InChIKeyDTSHSMQXPYUZBS-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.08
Rot. Bonds8

About 4-(3-methoxypropyl)-2-pentyl-1H-pyrimidin-6-one

4-(3-methoxypropyl)-2-pentyl-1H-pyrimidin-6-one (PubChem CID 136678771) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 4-(3-methoxypropyl)-2-pentyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-methoxypropyl)-2-pentyl-1H-pyrimidin-6-one
PubChem CID136678771
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name4-(3-methoxypropyl)-2-pentyl-1H-pyrimidin-6-one
SMILESCCCCCc1nc(CCCOC)cc(=O)[nH]1
InChIInChI=1S/C13H22N2O2/c1-3-4-5-8-12-14-11(7-6-9-17-2)10-13(16)15-12/h10H,3-9H2,1-2H3,(H,14,15,16)
InChIKeyDTSHSMQXPYUZBS-UHFFFAOYSA-N
XLogP2.08
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-Dipropyl-3,4-dihydropyrimidin-4-one
CID 135966776
2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-pyrimidin-6-one
CID 136842424
2-butyl-4-propan-2-yl-1H-pyrimidin-6-one
CID 136279048
2,4-dibutyl-1H-pyrimidin-6-one
CID 135827995
2-butyl-6-ethylpyrimidin-4(3H)-one
CID 135827997
2-butyl-4-propyl-1H-pyrimidin-6-one
CID 135827999
2-butyl-6-cyclopropylpyrimidin-4(3H)-one
CID 136026753
4-(3-butoxypropyl)-2-methyl-1H-pyrimidin-6-one
CID 136448194
2-hexyl-4-tridecyl-1H-pyrimidin-6-one
CID 136461095
4-methyl-2-octadec-9-enyl-1H-pyrimidin-6-one
CID 173061463
4-cyclopropyl-2-(2-methoxyethyl)-1H-pyrimidin-6-one
CID 135975522
4-ethyl-2-(oxan-4-yl)-1H-pyrimidin-6-one
CID 136033606

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropyl)-2-pentyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-methoxypropyl)-2-pentyl-1H-pyrimidin-6-one (CID 136678771) is 4-(3-methoxypropyl)-2-pentyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-methoxypropyl)-2-pentyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-methoxypropyl)-2-pentyl-1H-pyrimidin-6-one is CCCCCc1nc(CCCOC)cc(=O)[nH]1.
What is the InChIKey of 4-(3-methoxypropyl)-2-pentyl-1H-pyrimidin-6-one?
The InChIKey is DTSHSMQXPYUZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-3-4-5-8-12-14-11(7-6-9-17-2)10-13(16)15-12/h10H,3-9H2,1-2H3,(H,14,15,16).
What are the key properties of 4-(3-methoxypropyl)-2-pentyl-1H-pyrimidin-6-one?
4-(3-methoxypropyl)-2-pentyl-1H-pyrimidin-6-one has a molecular weight of 238.33 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropyl)-2-pentyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136678771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).