2-amino-1-[6-[2-amino-5-(3-methyl-4-pyridinyl)-1H-imidazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one

C21H24N6O2 — CID 166107891

IUPAC2-amino-1-[6-[2-amino-5-(3-methyl-4-pyridinyl)-1H-imidazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one
SMILESCc1cnccc1-c1[nH]c(N)nc1-c1ccc2c(c1)N(C(=O)C(C)(C)N)CCO2
InChIInChI=1S/C21H24N6O2/c1-12-11-24-7-6-14(12)18-17(25-20(22)26-18)13-4-5-16-15(10-13)27(8-9-29-16)19(28)21(2,3)23/h4-7,10-11H,8-9,23H2,1-3H3,(H3,22,25,26)
InChIKeyJPOVQSBUKRMDME-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.49
Rot. Bonds3

About 2-amino-1-[6-[2-amino-5-(3-methyl-4-pyridinyl)-1H-imidazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one

2-amino-1-[6-[2-amino-5-(3-methyl-4-pyridinyl)-1H-imidazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one (PubChem CID 166107891) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-amino-1-[6-[2-amino-5-(3-methyl-4-pyridinyl)-1H-imidazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name2-amino-1-[6-[2-amino-5-(3-methyl-4-pyridinyl)-1H-imidazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one
PubChem CID166107891
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name2-amino-1-[6-[2-amino-5-(3-methyl-4-pyridinyl)-1H-imidazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one
SMILESCc1cnccc1-c1[nH]c(N)nc1-c1ccc2c(c1)N(C(=O)C(C)(C)N)CCO2
InChIInChI=1S/C21H24N6O2/c1-12-11-24-7-6-14(12)18-17(25-20(22)26-18)13-4-5-16-15(10-13)27(8-9-29-16)19(28)21(2,3)23/h4-7,10-11H,8-9,23H2,1-3H3,(H3,22,25,26)
InChIKeyJPOVQSBUKRMDME-UHFFFAOYSA-N
XLogP2.49
TPSA123.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-amino-1-[6-[2-amino-5-(3-methyl-4-pyridinyl)-1H-imidazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[6-[2-amino-5-(3-methyl-4-pyridinyl)-1H-imidazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one?
The IUPAC name of 2-amino-1-[6-[2-amino-5-(3-methyl-4-pyridinyl)-1H-imidazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one (CID 166107891) is 2-amino-1-[6-[2-amino-5-(3-methyl-4-pyridinyl)-1H-imidazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one.
What is the SMILES notation for 2-amino-1-[6-[2-amino-5-(3-methyl-4-pyridinyl)-1H-imidazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one?
The canonical SMILES for 2-amino-1-[6-[2-amino-5-(3-methyl-4-pyridinyl)-1H-imidazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one is Cc1cnccc1-c1[nH]c(N)nc1-c1ccc2c(c1)N(C(=O)C(C)(C)N)CCO2.
What is the InChIKey of 2-amino-1-[6-[2-amino-5-(3-methyl-4-pyridinyl)-1H-imidazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one?
The InChIKey is JPOVQSBUKRMDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-12-11-24-7-6-14(12)18-17(25-20(22)26-18)13-4-5-16-15(10-13)27(8-9-29-16)19(28)21(2,3)23/h4-7,10-11H,8-9,23H2,1-3H3,(H3,22,25,26).
What are the key properties of 2-amino-1-[6-[2-amino-5-(3-methyl-4-pyridinyl)-1H-imidazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one?
2-amino-1-[6-[2-amino-5-(3-methyl-4-pyridinyl)-1H-imidazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one has a molecular weight of 392.46 g/mol, XLogP of 2.49, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[6-[2-amino-5-(3-methyl-4-pyridinyl)-1H-imidazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylpropan-1-one is sourced from PubChem (CID 166107891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).