N-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C16H16N6O2 — CID 122301114

IUPACN-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCc1nccn1-c1ncc(NC(=O)c2noc3c2CCCC3)cn1
InChIInChI=1S/C16H16N6O2/c1-10-17-6-7-22(10)16-18-8-11(9-19-16)20-15(23)14-12-4-2-3-5-13(12)24-21-14/h6-9H,2-5H2,1H3,(H,20,23)
InChIKeyOJRUQSHMYMDZEJ-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.09
Rot. Bonds3

About N-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

N-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 122301114) has the molecular formula C16H16N6O2 and a molecular weight of 324.34 g/mol. Its IUPAC name is N-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID122301114
Molecular FormulaC16H16N6O2
Molecular Weight324.34 g/mol
Exact Mass324.13
IUPAC NameN-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCc1nccn1-c1ncc(NC(=O)c2noc3c2CCCC3)cn1
InChIInChI=1S/C16H16N6O2/c1-10-17-6-7-22(10)16-18-8-11(9-19-16)20-15(23)14-12-4-2-3-5-13(12)24-21-14/h6-9H,2-5H2,1H3,(H,20,23)
InChIKeyOJRUQSHMYMDZEJ-UHFFFAOYSA-N
XLogP2.09
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 122301114) is N-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is Cc1nccn1-c1ncc(NC(=O)c2noc3c2CCCC3)cn1.
What is the InChIKey of N-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is OJRUQSHMYMDZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2/c1-10-17-6-7-22(10)16-18-8-11(9-19-16)20-15(23)14-12-4-2-3-5-13(12)24-21-14/h6-9H,2-5H2,1H3,(H,20,23).
What are the key properties of N-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
N-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 324.34 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 122301114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).