N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide

C18H21N5O3 — CID 42924620

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
SMILESO=C(NCC1COc2ccccc2O1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H21N5O3/c24-18(21-12-14-13-25-15-4-1-2-5-16(15)26-14)23-10-8-22(9-11-23)17-19-6-3-7-20-17/h1-7,14H,8-13H2,(H,21,24)
InChIKeyHKEAMCUUOVGTQY-UHFFFAOYSA-N
MW355.40 g/mol
LogP1.15
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide (PubChem CID 42924620) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
PubChem CID42924620
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
SMILESO=C(NCC1COc2ccccc2O1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H21N5O3/c24-18(21-12-14-13-25-15-4-1-2-5-16(15)26-14)23-10-8-22(9-11-23)17-19-6-3-7-20-17/h1-7,14H,8-13H2,(H,21,24)
InChIKeyHKEAMCUUOVGTQY-UHFFFAOYSA-N
XLogP1.15
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8595426
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 38153842
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 42924619
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 38151808
1-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-N-methylpiperidine-1,4-dicarboxamide
CID 71900515
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyridine-2-carboxamide
CID 47005050
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-1-carboxamide
CID 46445443
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-pyridin-2-yloxamide
CID 7097724
N-[[(3S)-oxolan-3-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 94124309
N-(oxan-4-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108912953
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carboxamide
CID 38165020
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide
CID 55457799

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide (CID 42924620) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide is O=C(NCC1COc2ccccc2O1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide?
The InChIKey is HKEAMCUUOVGTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c24-18(21-12-14-13-25-15-4-1-2-5-16(15)26-14)23-10-8-22(9-11-23)17-19-6-3-7-20-17/h1-7,14H,8-13H2,(H,21,24).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide has a molecular weight of 355.40 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 42924620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).