N-[7-[2-(3-methoxyanilino)pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]acetamide

C21H20N4O4 — CID 10222106

IUPACN-[7-[2-(3-methoxyanilino)pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]acetamide
SMILESCOc1cccc(Nc2nccc(-c3cc(NC(C)=O)c4c(c3)OCCO4)n2)c1
InChIInChI=1S/C21H20N4O4/c1-13(26)23-18-10-14(11-19-20(18)29-9-8-28-19)17-6-7-22-21(25-17)24-15-4-3-5-16(12-15)27-2/h3-7,10-12H,8-9H2,1-2H3,(H,23,26)(H,22,24,25)
InChIKeyPLFFKOCDVXAREG-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.63
Rot. Bonds5

About N-[7-[2-(3-methoxyanilino)pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]acetamide

N-[7-[2-(3-methoxyanilino)pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]acetamide (PubChem CID 10222106) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is N-[7-[2-(3-methoxyanilino)pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]acetamide.

Molecular Properties

Compound NameN-[7-[2-(3-methoxyanilino)pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]acetamide
PubChem CID10222106
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC NameN-[7-[2-(3-methoxyanilino)pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]acetamide
SMILESCOc1cccc(Nc2nccc(-c3cc(NC(C)=O)c4c(c3)OCCO4)n2)c1
InChIInChI=1S/C21H20N4O4/c1-13(26)23-18-10-14(11-19-20(18)29-9-8-28-19)17-6-7-22-21(25-17)24-15-4-3-5-16(12-15)27-2/h3-7,10-12H,8-9H2,1-2H3,(H,23,26)(H,22,24,25)
InChIKeyPLFFKOCDVXAREG-UHFFFAOYSA-N
XLogP3.63
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 87365300
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904653
5-[2-(3-methoxyanilino)pyrimidin-4-yl]-N,N-dimethyl-2-[(3S)-oxolan-3-yl]oxybenzamide
CID 59681536
N-(3-methoxyphenyl)-4-thiophen-3-ylpyrimidin-2-amine
CID 14347056
2-(3-methoxyanilino)-N-phenylpyrimidine-4-carboxamide
CID 109313540
N-[3-[[4-(2-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 24989038
4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-phenylethyl)phenyl]pyrimidin-2-amine
CID 71054316
N-(3,5-dimethylphenyl)-2-(3-methoxyanilino)pyrimidine-4-carboxamide
CID 109315201
N-[3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-methoxybenzenecarbothioamide
CID 59513872
ethyl 3-[2-(3-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate
CID 163218244
2-(3-methoxyanilino)-N-(2,3,4-trifluorophenyl)pyrimidine-4-carboxamide
CID 109317648
N-(5-chloro-2-methoxyphenyl)-2-(3-methoxyanilino)pyrimidine-4-carboxamide
CID 109317470

Frequently Asked Questions

What is the IUPAC name of N-[7-[2-(3-methoxyanilino)pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]acetamide?
The IUPAC name of N-[7-[2-(3-methoxyanilino)pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]acetamide (CID 10222106) is N-[7-[2-(3-methoxyanilino)pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]acetamide.
What is the SMILES notation for N-[7-[2-(3-methoxyanilino)pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]acetamide?
The canonical SMILES for N-[7-[2-(3-methoxyanilino)pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]acetamide is COc1cccc(Nc2nccc(-c3cc(NC(C)=O)c4c(c3)OCCO4)n2)c1.
What is the InChIKey of N-[7-[2-(3-methoxyanilino)pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]acetamide?
The InChIKey is PLFFKOCDVXAREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-13(26)23-18-10-14(11-19-20(18)29-9-8-28-19)17-6-7-22-21(25-17)24-15-4-3-5-16(12-15)27-2/h3-7,10-12H,8-9H2,1-2H3,(H,23,26)(H,22,24,25).
What are the key properties of N-[7-[2-(3-methoxyanilino)pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]acetamide?
N-[7-[2-(3-methoxyanilino)pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]acetamide has a molecular weight of 392.42 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[2-(3-methoxyanilino)pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]acetamide is sourced from PubChem (CID 10222106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).