[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(1,3-benzoxazol-2-ylamino)-4-methylpyrimidin-5-yl]methanone

C25H24N6O4 — CID 16584592

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(1,3-benzoxazol-2-ylamino)-4-methylpyrimidin-5-yl]methanone
SMILESCc1nc(Nc2nc3ccccc3o2)ncc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H24N6O4/c1-16-18(13-26-24(27-16)29-25-28-19-4-2-3-5-20(19)35-25)23(32)31-10-8-30(9-11-31)14-17-6-7-21-22(12-17)34-15-33-21/h2-7,12-13H,8-11,14-15H2,1H3,(H,26,27,28,29)
InChIKeyZXKVQSXOCGTLBN-UHFFFAOYSA-N
MW472.51 g/mol
LogP3.36
Rot. Bonds5

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(1,3-benzoxazol-2-ylamino)-4-methylpyrimidin-5-yl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(1,3-benzoxazol-2-ylamino)-4-methylpyrimidin-5-yl]methanone (PubChem CID 16584592) has the molecular formula C25H24N6O4 and a molecular weight of 472.51 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(1,3-benzoxazol-2-ylamino)-4-methylpyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(1,3-benzoxazol-2-ylamino)-4-methylpyrimidin-5-yl]methanone
PubChem CID16584592
Molecular FormulaC25H24N6O4
Molecular Weight472.51 g/mol
Exact Mass472.19
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(1,3-benzoxazol-2-ylamino)-4-methylpyrimidin-5-yl]methanone
SMILESCc1nc(Nc2nc3ccccc3o2)ncc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H24N6O4/c1-16-18(13-26-24(27-16)29-25-28-19-4-2-3-5-20(19)35-25)23(32)31-10-8-30(9-11-31)14-17-6-7-21-22(12-17)34-15-33-21/h2-7,12-13H,8-11,14-15H2,1H3,(H,26,27,28,29)
InChIKeyZXKVQSXOCGTLBN-UHFFFAOYSA-N
XLogP3.36
TPSA105.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(1,3-benzoxazol-2-ylamino)-4-methylpyrimidin-5-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 110854116
2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-benzoxazole
CID 8023046
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]methanone
CID 109360826
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methyl-1,3,4-oxadiazol-2-yl)methanone
CID 110392840
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-8-methylchromen-2-one
CID 100794258
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone
CID 17463018
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-methylimidazo[1,5-a]pyridin-1-yl)methanone
CID 110648913
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-hydroxy-4-pyridinyl)methanone
CID 110854152
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methyl-1,3-thiazol-4-yl)methanone
CID 110854114
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 43043093
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylquinolin-4-one
CID 30131757
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-(tert-butylamino)pyrazin-2-yl]methanone
CID 109286369

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(1,3-benzoxazol-2-ylamino)-4-methylpyrimidin-5-yl]methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(1,3-benzoxazol-2-ylamino)-4-methylpyrimidin-5-yl]methanone (CID 16584592) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(1,3-benzoxazol-2-ylamino)-4-methylpyrimidin-5-yl]methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(1,3-benzoxazol-2-ylamino)-4-methylpyrimidin-5-yl]methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(1,3-benzoxazol-2-ylamino)-4-methylpyrimidin-5-yl]methanone is Cc1nc(Nc2nc3ccccc3o2)ncc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(1,3-benzoxazol-2-ylamino)-4-methylpyrimidin-5-yl]methanone?
The InChIKey is ZXKVQSXOCGTLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O4/c1-16-18(13-26-24(27-16)29-25-28-19-4-2-3-5-20(19)35-25)23(32)31-10-8-30(9-11-31)14-17-6-7-21-22(12-17)34-15-33-21/h2-7,12-13H,8-11,14-15H2,1H3,(H,26,27,28,29).
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(1,3-benzoxazol-2-ylamino)-4-methylpyrimidin-5-yl]methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(1,3-benzoxazol-2-ylamino)-4-methylpyrimidin-5-yl]methanone has a molecular weight of 472.51 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(1,3-benzoxazol-2-ylamino)-4-methylpyrimidin-5-yl]methanone is sourced from PubChem (CID 16584592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).