4-(5-aminopentylamino)-2-propan-2-yl-1H-pyrimidin-6-one

C12H22N4O — CID 136689850

IUPAC4-(5-aminopentylamino)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(NCCCCCN)cc(=O)[nH]1
InChIInChI=1S/C12H22N4O/c1-9(2)12-15-10(8-11(17)16-12)14-7-5-3-4-6-13/h8-9H,3-7,13H2,1-2H3,(H2,14,15,16,17)
InChIKeyIJTSAJQQBPWJHK-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.43
Rot. Bonds7

About 4-(5-aminopentylamino)-2-propan-2-yl-1H-pyrimidin-6-one

4-(5-aminopentylamino)-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136689850) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is 4-(5-aminopentylamino)-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(5-aminopentylamino)-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136689850
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name4-(5-aminopentylamino)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(NCCCCCN)cc(=O)[nH]1
InChIInChI=1S/C12H22N4O/c1-9(2)12-15-10(8-11(17)16-12)14-7-5-3-4-6-13/h8-9H,3-7,13H2,1-2H3,(H2,14,15,16,17)
InChIKeyIJTSAJQQBPWJHK-UHFFFAOYSA-N
XLogP1.43
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136728236
2-propan-2-yl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
CID 136786694
4-[2-aminoethyl(2,2-difluoroethyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136932127
2-propan-2-yl-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one
CID 136973715
2-propan-2-yl-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one
CID 136975606
4-(2,2-difluoroethylamino)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136976580
2-ethyl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
CID 136976587
2-ethyl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one
CID 136976592
2-cyclopropyl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one
CID 136976593
2-propan-2-yl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one
CID 136976595
4-[(3-amino-2,2-difluoropropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136979152
4-[methyl(3,3,3-trifluoropropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136990017

Frequently Asked Questions

What is the IUPAC name of 4-(5-aminopentylamino)-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-(5-aminopentylamino)-2-propan-2-yl-1H-pyrimidin-6-one (CID 136689850) is 4-(5-aminopentylamino)-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(5-aminopentylamino)-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(5-aminopentylamino)-2-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1nc(NCCCCCN)cc(=O)[nH]1.
What is the InChIKey of 4-(5-aminopentylamino)-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is IJTSAJQQBPWJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-9(2)12-15-10(8-11(17)16-12)14-7-5-3-4-6-13/h8-9H,3-7,13H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 4-(5-aminopentylamino)-2-propan-2-yl-1H-pyrimidin-6-one?
4-(5-aminopentylamino)-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 238.33 g/mol, XLogP of 1.43, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-aminopentylamino)-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136689850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).