5-methoxy-4-(4-propan-2-yloxybutylamino)-1H-pyrimidin-6-one

C12H21N3O3 — CID 136883387

IUPAC5-methoxy-4-(4-propan-2-yloxybutylamino)-1H-pyrimidin-6-one
SMILESCOc1c(NCCCCOC(C)C)nc[nH]c1=O
InChIInChI=1S/C12H21N3O3/c1-9(2)18-7-5-4-6-13-11-10(17-3)12(16)15-8-14-11/h8-9H,4-7H2,1-3H3,(H2,13,14,15,16)
InChIKeyLSJYYFAJKJLWOY-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.40
Rot. Bonds8

About 5-methoxy-4-(4-propan-2-yloxybutylamino)-1H-pyrimidin-6-one

5-methoxy-4-(4-propan-2-yloxybutylamino)-1H-pyrimidin-6-one (PubChem CID 136883387) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 5-methoxy-4-(4-propan-2-yloxybutylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methoxy-4-(4-propan-2-yloxybutylamino)-1H-pyrimidin-6-one
PubChem CID136883387
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name5-methoxy-4-(4-propan-2-yloxybutylamino)-1H-pyrimidin-6-one
SMILESCOc1c(NCCCCOC(C)C)nc[nH]c1=O
InChIInChI=1S/C12H21N3O3/c1-9(2)18-7-5-4-6-13-11-10(17-3)12(16)15-8-14-11/h8-9H,4-7H2,1-3H3,(H2,13,14,15,16)
InChIKeyLSJYYFAJKJLWOY-UHFFFAOYSA-N
XLogP1.40
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2,2-difluoroethoxy)ethylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136896829
5-methoxy-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one
CID 136975766
5-methoxy-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
CID 136976591
4-(butan-2-ylamino)-5-methoxy-1H-pyrimidin-6-one
CID 136973502
5-methoxy-4-[methyl(propyl)amino]-1H-pyrimidin-6-one
CID 137009086
5-methoxy-4-[1-(methylamino)propan-2-yloxy]-1H-pyrimidin-6-one
CID 114586311
5-methoxy-4-[2-(propylamino)ethoxy]-1H-pyrimidin-6-one
CID 114586339
4-(ethylamino)-5-methoxy-1H-pyrimidin-6-one
CID 136294602
5-methoxy-4-(propylamino)-1H-pyrimidin-6-one
CID 136294603
4-(5-aminopentylamino)-5-methoxy-1H-pyrimidin-6-one
CID 136689847
4-[(3-ethoxycyclobutyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136696625
5-methoxy-4-[(3-methoxycyclobutyl)amino]-1H-pyrimidin-6-one
CID 136696635

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-(4-propan-2-yloxybutylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-methoxy-4-(4-propan-2-yloxybutylamino)-1H-pyrimidin-6-one (CID 136883387) is 5-methoxy-4-(4-propan-2-yloxybutylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methoxy-4-(4-propan-2-yloxybutylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-methoxy-4-(4-propan-2-yloxybutylamino)-1H-pyrimidin-6-one is COc1c(NCCCCOC(C)C)nc[nH]c1=O.
What is the InChIKey of 5-methoxy-4-(4-propan-2-yloxybutylamino)-1H-pyrimidin-6-one?
The InChIKey is LSJYYFAJKJLWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-9(2)18-7-5-4-6-13-11-10(17-3)12(16)15-8-14-11/h8-9H,4-7H2,1-3H3,(H2,13,14,15,16).
What are the key properties of 5-methoxy-4-(4-propan-2-yloxybutylamino)-1H-pyrimidin-6-one?
5-methoxy-4-(4-propan-2-yloxybutylamino)-1H-pyrimidin-6-one has a molecular weight of 255.32 g/mol, XLogP of 1.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-(4-propan-2-yloxybutylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136883387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).