5-(1,3-benzodioxol-5-ylmethyl)-2-[4-[propyl(pyridin-2-yl)amino]butylamino]-1H-pyrimidin-6-one

C24H29N5O3 — CID 54143789

IUPAC5-(1,3-benzodioxol-5-ylmethyl)-2-[4-[propyl(pyridin-2-yl)amino]butylamino]-1H-pyrimidin-6-one
SMILESCCCN(CCCCNc1ncc(Cc2ccc3c(c2)OCO3)c(=O)[nH]1)c1ccccn1
InChIInChI=1S/C24H29N5O3/c1-2-12-29(22-7-3-4-10-25-22)13-6-5-11-26-24-27-16-19(23(30)28-24)14-18-8-9-20-21(15-18)32-17-31-20/h3-4,7-10,15-16H,2,5-6,11-14,17H2,1H3,(H2,26,27,28,30)
InChIKeyOCXFENHBQQUCAK-UHFFFAOYSA-N
MW435.53 g/mol
LogP3.59
Rot. Bonds11

About 5-(1,3-benzodioxol-5-ylmethyl)-2-[4-[propyl(pyridin-2-yl)amino]butylamino]-1H-pyrimidin-6-one

5-(1,3-benzodioxol-5-ylmethyl)-2-[4-[propyl(pyridin-2-yl)amino]butylamino]-1H-pyrimidin-6-one (PubChem CID 54143789) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyl)-2-[4-[propyl(pyridin-2-yl)amino]butylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethyl)-2-[4-[propyl(pyridin-2-yl)amino]butylamino]-1H-pyrimidin-6-one
PubChem CID54143789
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC Name5-(1,3-benzodioxol-5-ylmethyl)-2-[4-[propyl(pyridin-2-yl)amino]butylamino]-1H-pyrimidin-6-one
SMILESCCCN(CCCCNc1ncc(Cc2ccc3c(c2)OCO3)c(=O)[nH]1)c1ccccn1
InChIInChI=1S/C24H29N5O3/c1-2-12-29(22-7-3-4-10-25-22)13-6-5-11-26-24-27-16-19(23(30)28-24)14-18-8-9-20-21(15-18)32-17-31-20/h3-4,7-10,15-16H,2,5-6,11-14,17H2,1H3,(H2,26,27,28,30)
InChIKeyOCXFENHBQQUCAK-UHFFFAOYSA-N
XLogP3.59
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(1,3-benzodioxol-5-ylmethyl)-2-[4-[propyl(pyridin-2-yl)amino]butylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-2-[4-[propyl(pyridin-2-yl)amino]butylamino]-1H-pyrimidin-6-one (CID 54143789) is 5-(1,3-benzodioxol-5-ylmethyl)-2-[4-[propyl(pyridin-2-yl)amino]butylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyl)-2-[4-[propyl(pyridin-2-yl)amino]butylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyl)-2-[4-[propyl(pyridin-2-yl)amino]butylamino]-1H-pyrimidin-6-one is CCCN(CCCCNc1ncc(Cc2ccc3c(c2)OCO3)c(=O)[nH]1)c1ccccn1.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyl)-2-[4-[propyl(pyridin-2-yl)amino]butylamino]-1H-pyrimidin-6-one?
The InChIKey is OCXFENHBQQUCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-2-12-29(22-7-3-4-10-25-22)13-6-5-11-26-24-27-16-19(23(30)28-24)14-18-8-9-20-21(15-18)32-17-31-20/h3-4,7-10,15-16H,2,5-6,11-14,17H2,1H3,(H2,26,27,28,30).
What are the key properties of 5-(1,3-benzodioxol-5-ylmethyl)-2-[4-[propyl(pyridin-2-yl)amino]butylamino]-1H-pyrimidin-6-one?
5-(1,3-benzodioxol-5-ylmethyl)-2-[4-[propyl(pyridin-2-yl)amino]butylamino]-1H-pyrimidin-6-one has a molecular weight of 435.53 g/mol, XLogP of 3.59, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethyl)-2-[4-[propyl(pyridin-2-yl)amino]butylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 54143789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).