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

C20H38N6O — CID 89492864

IUPAC5-[4-[[bis(3-aminopropyl)amino]methyl]piperidin-1-yl]-2-tert-butyl-1H-pyrimidin-6-one
SMILESCC(C)(C)c1ncc(N2CCC(CN(CCCN)CCCN)CC2)c(=O)[nH]1
InChIInChI=1S/C20H38N6O/c1-20(2,3)19-23-14-17(18(27)24-19)26-12-6-16(7-13-26)15-25(10-4-8-21)11-5-9-22/h14,16H,4-13,15,21-22H2,1-3H3,(H,23,24,27)
InChIKeyISMZMAJBXFNVAH-UHFFFAOYSA-N
MW378.57 g/mol
LogP1.28
Rot. Bonds9

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

5-[4-[[bis(3-aminopropyl)amino]methyl]piperidin-1-yl]-2-tert-butyl-1H-pyrimidin-6-one (PubChem CID 89492864) has the molecular formula C20H38N6O and a molecular weight of 378.57 g/mol. Its IUPAC name is 5-[4-[[bis(3-aminopropyl)amino]methyl]piperidin-1-yl]-2-tert-butyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[4-[[bis(3-aminopropyl)amino]methyl]piperidin-1-yl]-2-tert-butyl-1H-pyrimidin-6-one
PubChem CID89492864
Molecular FormulaC20H38N6O
Molecular Weight378.57 g/mol
Exact Mass378.31
IUPAC Name5-[4-[[bis(3-aminopropyl)amino]methyl]piperidin-1-yl]-2-tert-butyl-1H-pyrimidin-6-one
SMILESCC(C)(C)c1ncc(N2CCC(CN(CCCN)CCCN)CC2)c(=O)[nH]1
InChIInChI=1S/C20H38N6O/c1-20(2,3)19-23-14-17(18(27)24-19)26-12-6-16(7-13-26)15-25(10-4-8-21)11-5-9-22/h14,16H,4-13,15,21-22H2,1-3H3,(H,23,24,27)
InChIKeyISMZMAJBXFNVAH-UHFFFAOYSA-N
XLogP1.28
TPSA104.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.57
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[bis(3-aminopropyl)amino]methyl]piperidin-1-yl]-2-tert-butyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[4-[[bis(3-aminopropyl)amino]methyl]piperidin-1-yl]-2-tert-butyl-1H-pyrimidin-6-one (CID 89492864) is 5-[4-[[bis(3-aminopropyl)amino]methyl]piperidin-1-yl]-2-tert-butyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[4-[[bis(3-aminopropyl)amino]methyl]piperidin-1-yl]-2-tert-butyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[4-[[bis(3-aminopropyl)amino]methyl]piperidin-1-yl]-2-tert-butyl-1H-pyrimidin-6-one is CC(C)(C)c1ncc(N2CCC(CN(CCCN)CCCN)CC2)c(=O)[nH]1.
What is the InChIKey of 5-[4-[[bis(3-aminopropyl)amino]methyl]piperidin-1-yl]-2-tert-butyl-1H-pyrimidin-6-one?
The InChIKey is ISMZMAJBXFNVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N6O/c1-20(2,3)19-23-14-17(18(27)24-19)26-12-6-16(7-13-26)15-25(10-4-8-21)11-5-9-22/h14,16H,4-13,15,21-22H2,1-3H3,(H,23,24,27).
What are the key properties of 5-[4-[[bis(3-aminopropyl)amino]methyl]piperidin-1-yl]-2-tert-butyl-1H-pyrimidin-6-one?
5-[4-[[bis(3-aminopropyl)amino]methyl]piperidin-1-yl]-2-tert-butyl-1H-pyrimidin-6-one has a molecular weight of 378.57 g/mol, XLogP of 1.28, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[bis(3-aminopropyl)amino]methyl]piperidin-1-yl]-2-tert-butyl-1H-pyrimidin-6-one is sourced from PubChem (CID 89492864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).