5-[4-[(3-aminopropylamino)methyl]piperidin-1-yl]-2-tert-butyl-1H-pyrimidin-6-one

C17H31N5O — CID 89492863

IUPAC5-[4-[(3-aminopropylamino)methyl]piperidin-1-yl]-2-tert-butyl-1H-pyrimidin-6-one
SMILESCC(C)(C)c1ncc(N2CCC(CNCCCN)CC2)c(=O)[nH]1
InChIInChI=1S/C17H31N5O/c1-17(2,3)16-20-12-14(15(23)21-16)22-9-5-13(6-10-22)11-19-8-4-7-18/h12-13,19H,4-11,18H2,1-3H3,(H,20,21,23)
InChIKeyKVBJUSXBHUBXRG-UHFFFAOYSA-N
MW321.47 g/mol
LogP1.22
Rot. Bonds6

About 5-[4-[(3-aminopropylamino)methyl]piperidin-1-yl]-2-tert-butyl-1H-pyrimidin-6-one

5-[4-[(3-aminopropylamino)methyl]piperidin-1-yl]-2-tert-butyl-1H-pyrimidin-6-one (PubChem CID 89492863) has the molecular formula C17H31N5O and a molecular weight of 321.47 g/mol. Its IUPAC name is 5-[4-[(3-aminopropylamino)methyl]piperidin-1-yl]-2-tert-butyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[4-[(3-aminopropylamino)methyl]piperidin-1-yl]-2-tert-butyl-1H-pyrimidin-6-one
PubChem CID89492863
Molecular FormulaC17H31N5O
Molecular Weight321.47 g/mol
Exact Mass321.25
IUPAC Name5-[4-[(3-aminopropylamino)methyl]piperidin-1-yl]-2-tert-butyl-1H-pyrimidin-6-one
SMILESCC(C)(C)c1ncc(N2CCC(CNCCCN)CC2)c(=O)[nH]1
InChIInChI=1S/C17H31N5O/c1-17(2,3)16-20-12-14(15(23)21-16)22-9-5-13(6-10-22)11-19-8-4-7-18/h12-13,19H,4-11,18H2,1-3H3,(H,20,21,23)
InChIKeyKVBJUSXBHUBXRG-UHFFFAOYSA-N
XLogP1.22
TPSA87.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-aminopropylamino)methyl]piperidin-1-yl]-2-tert-butyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[4-[(3-aminopropylamino)methyl]piperidin-1-yl]-2-tert-butyl-1H-pyrimidin-6-one (CID 89492863) is 5-[4-[(3-aminopropylamino)methyl]piperidin-1-yl]-2-tert-butyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[4-[(3-aminopropylamino)methyl]piperidin-1-yl]-2-tert-butyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[4-[(3-aminopropylamino)methyl]piperidin-1-yl]-2-tert-butyl-1H-pyrimidin-6-one is CC(C)(C)c1ncc(N2CCC(CNCCCN)CC2)c(=O)[nH]1.
What is the InChIKey of 5-[4-[(3-aminopropylamino)methyl]piperidin-1-yl]-2-tert-butyl-1H-pyrimidin-6-one?
The InChIKey is KVBJUSXBHUBXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O/c1-17(2,3)16-20-12-14(15(23)21-16)22-9-5-13(6-10-22)11-19-8-4-7-18/h12-13,19H,4-11,18H2,1-3H3,(H,20,21,23).
What are the key properties of 5-[4-[(3-aminopropylamino)methyl]piperidin-1-yl]-2-tert-butyl-1H-pyrimidin-6-one?
5-[4-[(3-aminopropylamino)methyl]piperidin-1-yl]-2-tert-butyl-1H-pyrimidin-6-one has a molecular weight of 321.47 g/mol, XLogP of 1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3-aminopropylamino)methyl]piperidin-1-yl]-2-tert-butyl-1H-pyrimidin-6-one is sourced from PubChem (CID 89492863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).