N-(1,3-benzodioxol-5-yl)-4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carboxamide

C21H26N6O4 — CID 50947655

IUPACN-(1,3-benzodioxol-5-yl)-4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carboxamide
SMILESCc1nc(N2CCOCC2)cc(N2CCN(C(=O)Nc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C21H26N6O4/c1-15-22-19(13-20(23-15)26-8-10-29-11-9-26)25-4-6-27(7-5-25)21(28)24-16-2-3-17-18(12-16)31-14-30-17/h2-3,12-13H,4-11,14H2,1H3,(H,24,28)
InChIKeyKFMFNHOQZRETCT-UHFFFAOYSA-N
MW426.48 g/mol
LogP1.70
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carboxamide

N-(1,3-benzodioxol-5-yl)-4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 50947655) has the molecular formula C21H26N6O4 and a molecular weight of 426.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carboxamide
PubChem CID50947655
Molecular FormulaC21H26N6O4
Molecular Weight426.48 g/mol
Exact Mass426.20
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carboxamide
SMILESCc1nc(N2CCOCC2)cc(N2CCN(C(=O)Nc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C21H26N6O4/c1-15-22-19(13-20(23-15)26-8-10-29-11-9-26)25-4-6-27(7-5-25)21(28)24-16-2-3-17-18(12-16)31-14-30-17/h2-3,12-13H,4-11,14H2,1H3,(H,24,28)
InChIKeyKFMFNHOQZRETCT-UHFFFAOYSA-N
XLogP1.70
TPSA92.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 50748059
N-(1,3-benzodioxol-5-yl)-4-(6-morpholin-4-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122335144
N-(1,3-benzodioxol-5-yl)-4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazine-1-carboxamide
CID 50946417
N-(1,3-benzodioxol-5-yl)-4-(6-piperidin-1-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122334562
4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)-N-(2-methylphenyl)piperazine-1-carboxamide
CID 47001484
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(5-methyl-1,2-oxazol-3-yl)piperazine-1-carboxamide
CID 113114690
N-(2,5-dimethylphenyl)-4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 50748010
N-(1,3-benzodioxol-5-yl)-4-(2,5-dimethylphenyl)piperazine-1-carboxamide
CID 113111536
N-(3,4-dimethylphenyl)-4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 50748089
N-(3,4-dimethylphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 50747897
4-(1,3-benzodioxol-5-yl)-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 113111704
N-(4-methylphenyl)-4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 122342274

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carboxamide (CID 50947655) is N-(1,3-benzodioxol-5-yl)-4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carboxamide is Cc1nc(N2CCOCC2)cc(N2CCN(C(=O)Nc3ccc4c(c3)OCO4)CC2)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carboxamide?
The InChIKey is KFMFNHOQZRETCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O4/c1-15-22-19(13-20(23-15)26-8-10-29-11-9-26)25-4-6-27(7-5-25)21(28)24-16-2-3-17-18(12-16)31-14-30-17/h2-3,12-13H,4-11,14H2,1H3,(H,24,28).
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carboxamide?
N-(1,3-benzodioxol-5-yl)-4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carboxamide has a molecular weight of 426.48 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 50947655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).