1-[4-[[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone

C20H19N5O3 — CID 19146472

IUPAC1-[4-[[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2ncnc(Nc3ccc4c(c3)OCCO4)c2N)cc1
InChIInChI=1S/C20H19N5O3/c1-12(26)13-2-4-14(5-3-13)24-19-18(21)20(23-11-22-19)25-15-6-7-16-17(10-15)28-9-8-27-16/h2-7,10-11H,8-9,21H2,1H3,(H2,22,23,24,25)
InChIKeyXNNLNALNFVMDNV-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.52
Rot. Bonds5

About 1-[4-[[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone

1-[4-[[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 19146472) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is 1-[4-[[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID19146472
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Name1-[4-[[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2ncnc(Nc3ccc4c(c3)OCCO4)c2N)cc1
InChIInChI=1S/C20H19N5O3/c1-12(26)13-2-4-14(5-3-13)24-19-18(21)20(23-11-22-19)25-15-6-7-16-17(10-15)28-9-8-27-16/h2-7,10-11H,8-9,21H2,1H3,(H2,22,23,24,25)
InChIKeyXNNLNALNFVMDNV-UHFFFAOYSA-N
XLogP3.52
TPSA111.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[4-[[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone with MolForge

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Related Compounds

1-[4-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866685
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-methylpyrimidine-4,5,6-triamine
CID 19135035
1-[4-[(5,6-diaminopyrimidin-4-yl)amino]phenyl]ethanone
CID 19137147
4-N,6-N-bis(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine
CID 22542016
1-[4-[[5-amino-6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 19148242
1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23486115
4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinazoline-7-carboxylate
CID 6984794
1-[4-[[5-amino-6-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 19149093
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,5-dimethylphenoxy)pyrimidine-4,5-diamine
CID 22540745
N'-[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-2-methoxybenzohydrazide
CID 19146496
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4,5-diamine
CID 79915694
4-N-(5-bromo-2-pyridinyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4,5,6-triamine
CID 19146453

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone (CID 19146472) is 1-[4-[[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2ncnc(Nc3ccc4c(c3)OCCO4)c2N)cc1.
What is the InChIKey of 1-[4-[[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is XNNLNALNFVMDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3/c1-12(26)13-2-4-14(5-3-13)24-19-18(21)20(23-11-22-19)25-15-6-7-16-17(10-15)28-9-8-27-16/h2-7,10-11H,8-9,21H2,1H3,(H2,22,23,24,25).
What are the key properties of 1-[4-[[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone?
1-[4-[[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 377.40 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 19146472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).