N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C22H22N6O3 — CID 122300077

IUPACN-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(Nc1cnc(N2CCN(c3ccccn3)CC2)nc1)c1cccc2c1OCCO2
InChIInChI=1S/C22H22N6O3/c29-21(17-4-3-5-18-20(17)31-13-12-30-18)26-16-14-24-22(25-15-16)28-10-8-27(9-11-28)19-6-1-2-7-23-19/h1-7,14-15H,8-13H2,(H,26,29)
InChIKeyRJJKOHOOYBDMDZ-UHFFFAOYSA-N
MW418.46 g/mol
LogP2.22
Rot. Bonds4

About N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 122300077) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID122300077
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC NameN-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(Nc1cnc(N2CCN(c3ccccn3)CC2)nc1)c1cccc2c1OCCO2
InChIInChI=1S/C22H22N6O3/c29-21(17-4-3-5-18-20(17)31-13-12-30-18)26-16-14-24-22(25-15-16)28-10-8-27(9-11-28)19-6-1-2-7-23-19/h1-7,14-15H,8-13H2,(H,26,29)
InChIKeyRJJKOHOOYBDMDZ-UHFFFAOYSA-N
XLogP2.22
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]naphthalene-1-carboxamide
CID 71790052
2-chloro-4-fluoro-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzamide
CID 121112875
3-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzamide
CID 121112848
4-tert-butyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzamide
CID 121112852
N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]-4-(trifluoromethyl)benzamide
CID 121112867
1-(1,3-benzodioxol-5-yl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]urea
CID 121112894
1-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]triazole-4-carboxamide
CID 122300047
1-(4-fluorophenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]urea
CID 121112892
3-cyano-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzamide
CID 122300042
8-methoxy-2-oxo-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]chromene-3-carboxamide
CID 122299980
3,4,5-trimethoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzamide
CID 121112859
3,3,3-trifluoro-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]propanamide
CID 122300115

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 122300077) is N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is O=C(Nc1cnc(N2CCN(c3ccccn3)CC2)nc1)c1cccc2c1OCCO2.
What is the InChIKey of N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is RJJKOHOOYBDMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c29-21(17-4-3-5-18-20(17)31-13-12-30-18)26-16-14-24-22(25-15-16)28-10-8-27(9-11-28)19-6-1-2-7-23-19/h1-7,14-15H,8-13H2,(H,26,29).
What are the key properties of N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 418.46 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 122300077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).