2-(3-methylbutyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one

C13H23N3O — CID 114206282

IUPAC2-(3-methylbutyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one
SMILESCC(C)CCc1ncc(CNC(C)C)c(=O)[nH]1
InChIInChI=1S/C13H23N3O/c1-9(2)5-6-12-15-8-11(13(17)16-12)7-14-10(3)4/h8-10,14H,5-7H2,1-4H3,(H,15,16,17)
InChIKeyDFDFRNMVCOVVFL-UHFFFAOYSA-N
MW237.35 g/mol
LogP1.86
Rot. Bonds6

About 2-(3-methylbutyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one

2-(3-methylbutyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one (PubChem CID 114206282) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 2-(3-methylbutyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-methylbutyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one
PubChem CID114206282
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name2-(3-methylbutyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one
SMILESCC(C)CCc1ncc(CNC(C)C)c(=O)[nH]1
InChIInChI=1S/C13H23N3O/c1-9(2)5-6-12-15-8-11(13(17)16-12)7-14-10(3)4/h8-10,14H,5-7H2,1-4H3,(H,15,16,17)
InChIKeyDFDFRNMVCOVVFL-UHFFFAOYSA-N
XLogP1.86
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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-[(propan-2-ylamino)methyl]-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 114206307
2-(3,3-difluorocyclopentyl)-5-(ethylaminomethyl)-1H-pyrimidin-6-one
CID 114217064
2-cyclohexyl-5-methyl-1H-pyrimidin-6-one
CID 59473971
2-[3-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methylamino]propyl]guanidine
CID 66581406
2-ethyl-5-(2-methylpropyl)-1H-pyrimidin-6-one
CID 126542947
5-(2-methylpropyl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 126543346
2-butyl-5-methyl-1H-pyrimidin-6-one
CID 161634857
5-ethyl-2-hexan-3-yl-1H-pyrimidin-6-one
CID 177910407
5-(aminomethyl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 33741918
N-[rel-(1R,3R)-3-aminocyclopentyl]-2-isopropyl-6-oxo-1,6-dihydro-5-pyrimidinecarboxamide hydrochloride
CID 56749058
5-(aminomethyl)-2-propyl-1H-pyrimidin-6-one
CID 82503030
5-(aminomethyl)-2-(2-methylpropyl)-1H-pyrimidin-6-one
CID 82503878

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-methylbutyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one (CID 114206282) is 2-(3-methylbutyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-methylbutyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-methylbutyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one is CC(C)CCc1ncc(CNC(C)C)c(=O)[nH]1.
What is the InChIKey of 2-(3-methylbutyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one?
The InChIKey is DFDFRNMVCOVVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-9(2)5-6-12-15-8-11(13(17)16-12)7-14-10(3)4/h8-10,14H,5-7H2,1-4H3,(H,15,16,17).
What are the key properties of 2-(3-methylbutyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one?
2-(3-methylbutyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one has a molecular weight of 237.35 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 114206282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).