5-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1H-pyrimidin-6-one

C14H14ClN3O3 — CID 136973683

IUPAC5-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCc2ccc3c(c2)OCCO3)c1Cl
InChIInChI=1S/C14H14ClN3O3/c15-12-13(17-8-18-14(12)19)16-4-3-9-1-2-10-11(7-9)21-6-5-20-10/h1-2,7-8H,3-6H2,(H2,16,17,18,19)
InChIKeyYSBUJHFJJYZSES-UHFFFAOYSA-N
MW307.74 g/mol
LogP1.85
Rot. Bonds4

About 5-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1H-pyrimidin-6-one

5-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1H-pyrimidin-6-one (PubChem CID 136973683) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is 5-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1H-pyrimidin-6-one
PubChem CID136973683
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Name5-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCc2ccc3c(c2)OCCO3)c1Cl
InChIInChI=1S/C14H14ClN3O3/c15-12-13(17-8-18-14(12)19)16-4-3-9-1-2-10-11(7-9)21-6-5-20-10/h1-2,7-8H,3-6H2,(H2,16,17,18,19)
InChIKeyYSBUJHFJJYZSES-UHFFFAOYSA-N
XLogP1.85
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-4-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyrimidine-4,5-diamine
CID 63023407
3,6-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2,4-triazin-5-amine
CID 81037315
4-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-methylpyrimidine-2,4-diamine
CID 80771958
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-methylpyrimidin-4-amine;hydrochloride
CID 74220633
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-ethylpyrimidin-4-amine;hydrochloride
CID 162332013
4-[(4-aminophenyl)methylamino]-5-chloro-1H-pyrimidin-6-one
CID 136979125
4-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-phenylpyridazin-3-one
CID 9113184
6-(4-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine
CID 167950243
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-5,6-dimethylpyridazine-4-carbonitrile
CID 36723585
3-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyridine-2,3-diamine
CID 104539752
3-chloro-1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzene-1,2-diamine
CID 104833960
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-propylimidazol-2-amine
CID 106557556

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1H-pyrimidin-6-one (CID 136973683) is 5-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1H-pyrimidin-6-one is O=c1[nH]cnc(NCCc2ccc3c(c2)OCCO3)c1Cl.
What is the InChIKey of 5-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1H-pyrimidin-6-one?
The InChIKey is YSBUJHFJJYZSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c15-12-13(17-8-18-14(12)19)16-4-3-9-1-2-10-11(7-9)21-6-5-20-10/h1-2,7-8H,3-6H2,(H2,16,17,18,19).
What are the key properties of 5-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1H-pyrimidin-6-one?
5-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1H-pyrimidin-6-one has a molecular weight of 307.74 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136973683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).