4-amino-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carbonitrile

C14H12N4O2 — CID 116865137

IUPAC4-amino-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carbonitrile
SMILESCc1cc2c(cc1-c1ncc(C#N)c(N)n1)OCCO2
InChIInChI=1S/C14H12N4O2/c1-8-4-11-12(20-3-2-19-11)5-10(8)14-17-7-9(6-15)13(16)18-14/h4-5,7H,2-3H2,1H3,(H2,16,17,18)
InChIKeyBZGGJPXVGSARSI-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.68
Rot. Bonds1

About 4-amino-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carbonitrile

4-amino-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carbonitrile (PubChem CID 116865137) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 4-amino-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carbonitrile
PubChem CID116865137
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name4-amino-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carbonitrile
SMILESCc1cc2c(cc1-c1ncc(C#N)c(N)n1)OCCO2
InChIInChI=1S/C14H12N4O2/c1-8-4-11-12(20-3-2-19-11)5-10(8)14-17-7-9(6-15)13(16)18-14/h4-5,7H,2-3H2,1H3,(H2,16,17,18)
InChIKeyBZGGJPXVGSARSI-UHFFFAOYSA-N
XLogP1.68
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-amino-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile
CID 84625234
4-amino-2-(2,3-dihydro-1-benzofuran-5-yl)pyrimidine-5-carbonitrile
CID 116865157
4-amino-2-(4-methylquinolin-2-yl)pyrimidine-5-carbonitrile
CID 114755552
4-amino-2-(5-methylfuran-2-yl)pyrimidine-5-carbonitrile
CID 116865160
4-amino-2-(5-chloro-2-fluorophenyl)pyrimidine-5-carbonitrile
CID 116865141
4-amino-2-(dimethylamino)pyrimidine-5-carbonitrile
CID 53407869
2-[2-amino-3-cyano-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid
CID 170506497
N-methyl-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazin-5-amine
CID 116823927
4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-2,5-diamine
CID 82485977
4-amino-2-(1-methylindol-3-yl)pyrimidine-5-carbonitrile
CID 116865128
6-amino-5-iodo-4-methylpyridine-3-carbonitrile
CID 131521959
5-bromo-1-methyl-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-2-amine
CID 84605817

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carbonitrile (CID 116865137) is 4-amino-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carbonitrile is Cc1cc2c(cc1-c1ncc(C#N)c(N)n1)OCCO2.
What is the InChIKey of 4-amino-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carbonitrile?
The InChIKey is BZGGJPXVGSARSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c1-8-4-11-12(20-3-2-19-11)5-10(8)14-17-7-9(6-15)13(16)18-14/h4-5,7H,2-3H2,1H3,(H2,16,17,18).
What are the key properties of 4-amino-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carbonitrile?
4-amino-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carbonitrile has a molecular weight of 268.28 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 116865137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).