2-butyl-5-[(2-methylpropylamino)methyl]-1H-pyrimidin-6-one

C13H23N3O — CID 114206364

IUPAC2-butyl-5-[(2-methylpropylamino)methyl]-1H-pyrimidin-6-one
SMILESCCCCc1ncc(CNCC(C)C)c(=O)[nH]1
InChIInChI=1S/C13H23N3O/c1-4-5-6-12-15-9-11(13(17)16-12)8-14-7-10(2)3/h9-10,14H,4-8H2,1-3H3,(H,15,16,17)
InChIKeySOCIOKWPERMKAG-UHFFFAOYSA-N
MW237.35 g/mol
LogP1.86
Rot. Bonds7

About 2-butyl-5-[(2-methylpropylamino)methyl]-1H-pyrimidin-6-one

2-butyl-5-[(2-methylpropylamino)methyl]-1H-pyrimidin-6-one (PubChem CID 114206364) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 2-butyl-5-[(2-methylpropylamino)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-butyl-5-[(2-methylpropylamino)methyl]-1H-pyrimidin-6-one
PubChem CID114206364
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name2-butyl-5-[(2-methylpropylamino)methyl]-1H-pyrimidin-6-one
SMILESCCCCc1ncc(CNCC(C)C)c(=O)[nH]1
InChIInChI=1S/C13H23N3O/c1-4-5-6-12-15-9-11(13(17)16-12)8-14-7-10(2)3/h9-10,14H,4-8H2,1-3H3,(H,15,16,17)
InChIKeySOCIOKWPERMKAG-UHFFFAOYSA-N
XLogP1.86
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(Aminomethyl)-2-methyl-4(3H)-pyrimidinone
CID 12694600
5-(aminomethyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 104189962
5-(propylaminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 114206257
5-(propylaminomethyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 114206280
5-[(propan-2-ylamino)methyl]-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 114206307
5-[(tert-butylamino)methyl]-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 114206336
2-(3,3-difluorocyclopentyl)-5-(ethylaminomethyl)-1H-pyrimidin-6-one
CID 114217064
5-Methyl-2-propylpyrimidin-4(3H)-one
CID 15335387
2-cyclopropyl-5-methyl-1H-pyrimidin-6-one
CID 23465437
2,5-di(propan-2-yl)-1H-pyrimidin-6-one
CID 24903699
5-Methyl-2-(propan-2-yl)pyrimidin-4-ol
CID 24903844
5-ethyl-2-propan-2-yl-1H-pyrimidin-6-one
CID 24903855

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-[(2-methylpropylamino)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-butyl-5-[(2-methylpropylamino)methyl]-1H-pyrimidin-6-one (CID 114206364) is 2-butyl-5-[(2-methylpropylamino)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-butyl-5-[(2-methylpropylamino)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-butyl-5-[(2-methylpropylamino)methyl]-1H-pyrimidin-6-one is CCCCc1ncc(CNCC(C)C)c(=O)[nH]1.
What is the InChIKey of 2-butyl-5-[(2-methylpropylamino)methyl]-1H-pyrimidin-6-one?
The InChIKey is SOCIOKWPERMKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-4-5-6-12-15-9-11(13(17)16-12)8-14-7-10(2)3/h9-10,14H,4-8H2,1-3H3,(H,15,16,17).
What are the key properties of 2-butyl-5-[(2-methylpropylamino)methyl]-1H-pyrimidin-6-one?
2-butyl-5-[(2-methylpropylamino)methyl]-1H-pyrimidin-6-one has a molecular weight of 237.35 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-[(2-methylpropylamino)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 114206364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).