2-(1-methoxybutyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one

C13H23N3O2 — CID 114206304

IUPAC2-(1-methoxybutyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one
SMILESCCCC(OC)c1ncc(CNC(C)C)c(=O)[nH]1
InChIInChI=1S/C13H23N3O2/c1-5-6-11(18-4)12-15-8-10(13(17)16-12)7-14-9(2)3/h8-9,11,14H,5-7H2,1-4H3,(H,15,16,17)
InChIKeyNJSDHVOMZJWUJC-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.76
Rot. Bonds7

About 2-(1-methoxybutyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one

2-(1-methoxybutyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one (PubChem CID 114206304) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-(1-methoxybutyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1-methoxybutyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one
PubChem CID114206304
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name2-(1-methoxybutyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one
SMILESCCCC(OC)c1ncc(CNC(C)C)c(=O)[nH]1
InChIInChI=1S/C13H23N3O2/c1-5-6-11(18-4)12-15-8-10(13(17)16-12)7-14-9(2)3/h8-9,11,14H,5-7H2,1-4H3,(H,15,16,17)
InChIKeyNJSDHVOMZJWUJC-UHFFFAOYSA-N
XLogP1.76
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(aminomethyl)-2-(1-ethoxyethyl)-1H-pyrimidin-6-one
CID 104189947
5-(aminomethyl)-2-(4-propan-2-ylmorpholin-2-yl)-1H-pyrimidin-6-one
CID 104189963
5-(aminomethyl)-2-(oxolan-2-yl)-1H-pyrimidin-6-one
CID 104189996
5-(aminomethyl)-2-(1-methoxyethyl)-1H-pyrimidin-6-one
CID 104189998
5-(aminomethyl)-2-(4-methylmorpholin-2-yl)-1H-pyrimidin-6-one
CID 104190010
5-(aminomethyl)-2-(4-ethylmorpholin-2-yl)-1H-pyrimidin-6-one
CID 113385101
5-(aminomethyl)-2-(4-propylmorpholin-2-yl)-1H-pyrimidin-6-one
CID 113385102
5-(aminomethyl)-2-(1-ethoxy-2,2-dimethylpropyl)-1H-pyrimidin-6-one
CID 113558363
2-(3-methoxypentan-3-yl)-5-(methylaminomethyl)-1H-pyrimidin-6-one
CID 114206193
5-(methylaminomethyl)-2-(4-methylmorpholin-2-yl)-1H-pyrimidin-6-one
CID 114206196
2-(1-methoxy-2,2-dimethylpropyl)-5-(methylaminomethyl)-1H-pyrimidin-6-one
CID 114206207
2-(2-ethoxybutan-2-yl)-5-(methylaminomethyl)-1H-pyrimidin-6-one
CID 114206217

Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxybutyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-(1-methoxybutyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one (CID 114206304) is 2-(1-methoxybutyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1-methoxybutyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1-methoxybutyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one is CCCC(OC)c1ncc(CNC(C)C)c(=O)[nH]1.
What is the InChIKey of 2-(1-methoxybutyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one?
The InChIKey is NJSDHVOMZJWUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-5-6-11(18-4)12-15-8-10(13(17)16-12)7-14-9(2)3/h8-9,11,14H,5-7H2,1-4H3,(H,15,16,17).
What are the key properties of 2-(1-methoxybutyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one?
2-(1-methoxybutyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one has a molecular weight of 253.35 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxybutyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 114206304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).