N'-[8-(diethylamino)-2-oxochromeno[2,3-d]pyrimidin-4-yl]-3-fluorobenzohydrazide

C22H20FN5O3 — CID 42598289

IUPACN'-[8-(diethylamino)-2-oxochromeno[2,3-d]pyrimidin-4-yl]-3-fluorobenzohydrazide
SMILESCCN(CC)c1ccc2cc3c(NNC(=O)c4cccc(F)c4)nc(=O)nc-3oc2c1
InChIInChI=1S/C22H20FN5O3/c1-3-28(4-2)16-9-8-13-11-17-19(24-22(30)25-21(17)31-18(13)12-16)26-27-20(29)14-6-5-7-15(23)10-14/h5-12H,3-4H2,1-2H3,(H,27,29)(H,24,26,30)
InChIKeyOZTQQIKCIKAGNH-UHFFFAOYSA-N
MW421.43 g/mol
LogP3.43
Rot. Bonds6

About N'-[8-(diethylamino)-2-oxochromeno[2,3-d]pyrimidin-4-yl]-3-fluorobenzohydrazide

N'-[8-(diethylamino)-2-oxochromeno[2,3-d]pyrimidin-4-yl]-3-fluorobenzohydrazide (PubChem CID 42598289) has the molecular formula C22H20FN5O3 and a molecular weight of 421.43 g/mol. Its IUPAC name is N'-[8-(diethylamino)-2-oxochromeno[2,3-d]pyrimidin-4-yl]-3-fluorobenzohydrazide.

Molecular Properties

Compound NameN'-[8-(diethylamino)-2-oxochromeno[2,3-d]pyrimidin-4-yl]-3-fluorobenzohydrazide
PubChem CID42598289
Molecular FormulaC22H20FN5O3
Molecular Weight421.43 g/mol
Exact Mass421.16
IUPAC NameN'-[8-(diethylamino)-2-oxochromeno[2,3-d]pyrimidin-4-yl]-3-fluorobenzohydrazide
SMILESCCN(CC)c1ccc2cc3c(NNC(=O)c4cccc(F)c4)nc(=O)nc-3oc2c1
InChIInChI=1S/C22H20FN5O3/c1-3-28(4-2)16-9-8-13-11-17-19(24-22(30)25-21(17)31-18(13)12-16)26-27-20(29)14-6-5-7-15(23)10-14/h5-12H,3-4H2,1-2H3,(H,27,29)(H,24,26,30)
InChIKeyOZTQQIKCIKAGNH-UHFFFAOYSA-N
XLogP3.43
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[8-(diethylamino)-2-oxochromeno[2,3-d]pyrimidin-4-yl]-3-fluorobenzohydrazide?
The IUPAC name of N'-[8-(diethylamino)-2-oxochromeno[2,3-d]pyrimidin-4-yl]-3-fluorobenzohydrazide (CID 42598289) is N'-[8-(diethylamino)-2-oxochromeno[2,3-d]pyrimidin-4-yl]-3-fluorobenzohydrazide.
What is the SMILES notation for N'-[8-(diethylamino)-2-oxochromeno[2,3-d]pyrimidin-4-yl]-3-fluorobenzohydrazide?
The canonical SMILES for N'-[8-(diethylamino)-2-oxochromeno[2,3-d]pyrimidin-4-yl]-3-fluorobenzohydrazide is CCN(CC)c1ccc2cc3c(NNC(=O)c4cccc(F)c4)nc(=O)nc-3oc2c1.
What is the InChIKey of N'-[8-(diethylamino)-2-oxochromeno[2,3-d]pyrimidin-4-yl]-3-fluorobenzohydrazide?
The InChIKey is OZTQQIKCIKAGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O3/c1-3-28(4-2)16-9-8-13-11-17-19(24-22(30)25-21(17)31-18(13)12-16)26-27-20(29)14-6-5-7-15(23)10-14/h5-12H,3-4H2,1-2H3,(H,27,29)(H,24,26,30).
What are the key properties of N'-[8-(diethylamino)-2-oxochromeno[2,3-d]pyrimidin-4-yl]-3-fluorobenzohydrazide?
N'-[8-(diethylamino)-2-oxochromeno[2,3-d]pyrimidin-4-yl]-3-fluorobenzohydrazide has a molecular weight of 421.43 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[8-(diethylamino)-2-oxochromeno[2,3-d]pyrimidin-4-yl]-3-fluorobenzohydrazide is sourced from PubChem (CID 42598289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).