[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

C19H21N7O2 — CID 122338328

IUPAC[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESO=C(c1noc2c1CCCC2)N1CCN(c2cc(-n3ccnc3)ncn2)CC1
InChIInChI=1S/C19H21N7O2/c27-19(18-14-3-1-2-4-15(14)28-23-18)25-9-7-24(8-10-25)16-11-17(22-12-21-16)26-6-5-20-13-26/h5-6,11-13H,1-4,7-10H2
InChIKeyVERDFHJKPYJLAL-UHFFFAOYSA-N
MW379.42 g/mol
LogP1.49
Rot. Bonds3

About [4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (PubChem CID 122338328) has the molecular formula C19H21N7O2 and a molecular weight of 379.42 g/mol. Its IUPAC name is [4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.

Molecular Properties

Compound Name[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
PubChem CID122338328
Molecular FormulaC19H21N7O2
Molecular Weight379.42 g/mol
Exact Mass379.18
IUPAC Name[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESO=C(c1noc2c1CCCC2)N1CCN(c2cc(-n3ccnc3)ncn2)CC1
InChIInChI=1S/C19H21N7O2/c27-19(18-14-3-1-2-4-15(14)28-23-18)25-9-7-24(8-10-25)16-11-17(22-12-21-16)26-6-5-20-13-26/h5-6,11-13H,1-4,7-10H2
InChIKeyVERDFHJKPYJLAL-UHFFFAOYSA-N
XLogP1.49
TPSA93.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

furan-3-yl-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122338270
(3,4-dimethylphenyl)-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56699139
1-[4-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]ethanone
CID 122338349
[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 122335027
[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(3-iodophenyl)methanone
CID 121073744
1-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 56700366
[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 70702690
2,1,3-benzothiadiazol-5-yl-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122338197
[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 122338324
(4-butoxyphenyl)-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56699575
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 122348469
[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 122333864

Frequently Asked Questions

What is the IUPAC name of [4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The IUPAC name of [4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (CID 122338328) is [4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.
What is the SMILES notation for [4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The canonical SMILES for [4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is O=C(c1noc2c1CCCC2)N1CCN(c2cc(-n3ccnc3)ncn2)CC1.
What is the InChIKey of [4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The InChIKey is VERDFHJKPYJLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O2/c27-19(18-14-3-1-2-4-15(14)28-23-18)25-9-7-24(8-10-25)16-11-17(22-12-21-16)26-6-5-20-13-26/h5-6,11-13H,1-4,7-10H2.
What are the key properties of [4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone has a molecular weight of 379.42 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is sourced from PubChem (CID 122338328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).