2-(1,3-benzodioxol-5-ylamino)-4-propyl-1H-pyrimidin-6-one

C14H15N3O3 — CID 135764116

IUPAC2-(1,3-benzodioxol-5-ylamino)-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C14H15N3O3/c1-2-3-9-7-13(18)17-14(15-9)16-10-4-5-11-12(6-10)20-8-19-11/h4-7H,2-3,8H2,1H3,(H2,15,16,17,18)
InChIKeySFFTXCOUCYBWOI-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.19
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylamino)-4-propyl-1H-pyrimidin-6-one

2-(1,3-benzodioxol-5-ylamino)-4-propyl-1H-pyrimidin-6-one (PubChem CID 135764116) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-4-propyl-1H-pyrimidin-6-one
PubChem CID135764116
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C14H15N3O3/c1-2-3-9-7-13(18)17-14(15-9)16-10-4-5-11-12(6-10)20-8-19-11/h4-7H,2-3,8H2,1H3,(H2,15,16,17,18)
InChIKeySFFTXCOUCYBWOI-UHFFFAOYSA-N
XLogP2.19
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(naphthalen-2-ylamino)-4-propyl-1H-pyrimidin-6-one
CID 135667332
2-(4-ethylanilino)-4-propyl-1H-pyrimidin-6-one
CID 135506181
2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135488234
4-(1,3-benzodioxol-5-yl)-2-(1H-indazol-5-ylamino)-1H-pyrimidin-6-one
CID 135440319
2-[4-[4-(2-methylpropyl)piperazin-1-yl]anilino]-4-propyl-1H-pyrimidin-6-one
CID 136779421
2-[(2Z)-2-benzylidenehydrazinyl]-4-propyl-1H-pyrimidin-6-one
CID 135893842
2-(5-chloro-2-methylanilino)-4-propyl-1H-pyrimidin-6-one
CID 135459608
5-N-(1,3-benzodioxol-5-yl)-1-methyl-3-propylpyrazole-4,5-diamine
CID 66017475
2-methyl-4-propyl-1H-pyrimidin-6-one
CID 135624230
4-N-(1,3-benzodioxol-5-yl)-5-methyl-2-propylpyrimidine-4,6-diamine
CID 80977407
N-(1,3-benzodioxol-5-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18134187
6-Propyl-2-selenouracil
CID 135412657

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-4-propyl-1H-pyrimidin-6-one (CID 135764116) is 2-(1,3-benzodioxol-5-ylamino)-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(Nc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-4-propyl-1H-pyrimidin-6-one?
The InChIKey is SFFTXCOUCYBWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-2-3-9-7-13(18)17-14(15-9)16-10-4-5-11-12(6-10)20-8-19-11/h4-7H,2-3,8H2,1H3,(H2,15,16,17,18).
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-4-propyl-1H-pyrimidin-6-one?
2-(1,3-benzodioxol-5-ylamino)-4-propyl-1H-pyrimidin-6-one has a molecular weight of 273.29 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylamino)-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135764116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).