N-[4-(4,6-dimethylpyrimidin-2-yl)oxycyclohexyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C21H25N3O4 — CID 90634902

IUPACN-[4-(4,6-dimethylpyrimidin-2-yl)oxycyclohexyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCc1cc(C)nc(OC2CCC(NC(=O)c3cccc4c3OCCO4)CC2)n1
InChIInChI=1S/C21H25N3O4/c1-13-12-14(2)23-21(22-13)28-16-8-6-15(7-9-16)24-20(25)17-4-3-5-18-19(17)27-11-10-26-18/h3-5,12,15-16H,6-11H2,1-2H3,(H,24,25)
InChIKeyNHZXFCKYPABTCX-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.98
Rot. Bonds4

About N-[4-(4,6-dimethylpyrimidin-2-yl)oxycyclohexyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-[4-(4,6-dimethylpyrimidin-2-yl)oxycyclohexyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 90634902) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is N-[4-(4,6-dimethylpyrimidin-2-yl)oxycyclohexyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-[4-(4,6-dimethylpyrimidin-2-yl)oxycyclohexyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID90634902
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC NameN-[4-(4,6-dimethylpyrimidin-2-yl)oxycyclohexyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCc1cc(C)nc(OC2CCC(NC(=O)c3cccc4c3OCCO4)CC2)n1
InChIInChI=1S/C21H25N3O4/c1-13-12-14(2)23-21(22-13)28-16-8-6-15(7-9-16)24-20(25)17-4-3-5-18-19(17)27-11-10-26-18/h3-5,12,15-16H,6-11H2,1-2H3,(H,24,25)
InChIKeyNHZXFCKYPABTCX-UHFFFAOYSA-N
XLogP2.98
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(difluoromethylsulfanyl)-N-[4-(4,6-dimethylpyrimidin-2-yl)oxycyclohexyl]benzamide
CID 90634865
N-[4-(4,6-dimethylpyrimidin-2-yl)oxycyclohexyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 90634797
N-[1-(5-methyl-1H-pyrazol-3-yl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 91631941
ethyl N-[4-(4,6-dimethylpyrimidin-2-yl)oxycyclohexyl]carbamate
CID 90634770
3-[4-(4,6-dimethylpyrimidin-2-yl)oxycyclohexyl]-1,1-diethylurea
CID 90634997
N-[4-(4,6-dimethylpyrimidin-2-yl)oxycyclohexyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 90634916
N-[4-(6-oxopyridazin-1-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 126934255
N-[2-(cyclopropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 55100680
(E)-N-[4-(4,6-dimethylpyrimidin-2-yl)oxycyclohexyl]but-2-enamide
CID 90634657
N-[4-(4,6-dimethylpyrimidin-2-yl)oxycyclohexyl]-3-phenylpropanamide
CID 90634754
N-[4-(4,6-dimethylpyrimidin-2-yl)oxycyclohexyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide
CID 90634871
1-[4-(4,6-dimethylpyrimidin-2-yl)oxycyclohexyl]-3-(3-phenylpropyl)urea
CID 90634987

Frequently Asked Questions

What is the IUPAC name of N-[4-(4,6-dimethylpyrimidin-2-yl)oxycyclohexyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of N-[4-(4,6-dimethylpyrimidin-2-yl)oxycyclohexyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 90634902) is N-[4-(4,6-dimethylpyrimidin-2-yl)oxycyclohexyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for N-[4-(4,6-dimethylpyrimidin-2-yl)oxycyclohexyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for N-[4-(4,6-dimethylpyrimidin-2-yl)oxycyclohexyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is Cc1cc(C)nc(OC2CCC(NC(=O)c3cccc4c3OCCO4)CC2)n1.
What is the InChIKey of N-[4-(4,6-dimethylpyrimidin-2-yl)oxycyclohexyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is NHZXFCKYPABTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-13-12-14(2)23-21(22-13)28-16-8-6-15(7-9-16)24-20(25)17-4-3-5-18-19(17)27-11-10-26-18/h3-5,12,15-16H,6-11H2,1-2H3,(H,24,25).
What are the key properties of N-[4-(4,6-dimethylpyrimidin-2-yl)oxycyclohexyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-[4-(4,6-dimethylpyrimidin-2-yl)oxycyclohexyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 383.45 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,6-dimethylpyrimidin-2-yl)oxycyclohexyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 90634902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).