2-[2-(4-chlorophenyl)-6-oxo-1H-pyrimidin-5-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C20H16ClN3O4 — CID 92648916

IUPAC2-[2-(4-chlorophenyl)-6-oxo-1H-pyrimidin-5-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(Cc1cnc(-c2ccc(Cl)cc2)[nH]c1=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H16ClN3O4/c21-14-3-1-12(2-4-14)19-22-11-13(20(26)24-19)9-18(25)23-15-5-6-16-17(10-15)28-8-7-27-16/h1-6,10-11H,7-9H2,(H,23,25)(H,22,24,26)
InChIKeyHWRJLMIAKOWDRQ-UHFFFAOYSA-N
MW397.82 g/mol
LogP3.04
Rot. Bonds4

About 2-[2-(4-chlorophenyl)-6-oxo-1H-pyrimidin-5-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-[2-(4-chlorophenyl)-6-oxo-1H-pyrimidin-5-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 92648916) has the molecular formula C20H16ClN3O4 and a molecular weight of 397.82 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-6-oxo-1H-pyrimidin-5-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-6-oxo-1H-pyrimidin-5-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID92648916
Molecular FormulaC20H16ClN3O4
Molecular Weight397.82 g/mol
Exact Mass397.08
IUPAC Name2-[2-(4-chlorophenyl)-6-oxo-1H-pyrimidin-5-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(Cc1cnc(-c2ccc(Cl)cc2)[nH]c1=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H16ClN3O4/c21-14-3-1-12(2-4-14)19-22-11-13(20(26)24-19)9-18(25)23-15-5-6-16-17(10-15)28-8-7-27-16/h1-6,10-11H,7-9H2,(H,23,25)(H,22,24,26)
InChIKeyHWRJLMIAKOWDRQ-UHFFFAOYSA-N
XLogP3.04
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.82
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxo-2-phenyl-1H-pyrimidine-5-carboxamide
CID 92648657
N'-(3,5-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide
CID 108956712
2-(4-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]acetamide
CID 110370533
2-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 56923008
(4-chlorophenyl)methyl-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]azanium
CID 7819332
3-[[2-(4-chlorophenyl)acetyl]amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 110370702
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylphenyl)acetamide
CID 832236
2-(5-chloro-1,3-dioxoisoindol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 113201580
N,N'-bis(2,3-dihydro-1,4-benzodioxin-6-yl)hexanediamide
CID 2930949
2-(4-aminophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 24689811
4-chloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutyl]benzamide
CID 7994984
2-(4-chloroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide
CID 109316960

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-6-oxo-1H-pyrimidin-5-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-[2-(4-chlorophenyl)-6-oxo-1H-pyrimidin-5-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 92648916) is 2-[2-(4-chlorophenyl)-6-oxo-1H-pyrimidin-5-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-6-oxo-1H-pyrimidin-5-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-[2-(4-chlorophenyl)-6-oxo-1H-pyrimidin-5-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is O=C(Cc1cnc(-c2ccc(Cl)cc2)[nH]c1=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[2-(4-chlorophenyl)-6-oxo-1H-pyrimidin-5-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is HWRJLMIAKOWDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O4/c21-14-3-1-12(2-4-14)19-22-11-13(20(26)24-19)9-18(25)23-15-5-6-16-17(10-15)28-8-7-27-16/h1-6,10-11H,7-9H2,(H,23,25)(H,22,24,26).
What are the key properties of 2-[2-(4-chlorophenyl)-6-oxo-1H-pyrimidin-5-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-[2-(4-chlorophenyl)-6-oxo-1H-pyrimidin-5-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 397.82 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-6-oxo-1H-pyrimidin-5-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 92648916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).