N'-[5-amino-6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]-4-fluorobenzohydrazide

C18H15FN6O3 — CID 22542161

IUPACN'-[5-amino-6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]-4-fluorobenzohydrazide
SMILESNc1c(NNC(=O)c2ccc(F)cc2)ncnc1Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H15FN6O3/c19-11-3-1-10(2-4-11)18(26)25-24-17-15(20)16(21-8-22-17)23-12-5-6-13-14(7-12)28-9-27-13/h1-8H,9,20H2,(H,25,26)(H2,21,22,23,24)
InChIKeyMEYYCQXKSPNIIB-UHFFFAOYSA-N
MW382.36 g/mol
LogP2.43
Rot. Bonds5

About N'-[5-amino-6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]-4-fluorobenzohydrazide

N'-[5-amino-6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]-4-fluorobenzohydrazide (PubChem CID 22542161) has the molecular formula C18H15FN6O3 and a molecular weight of 382.36 g/mol. Its IUPAC name is N'-[5-amino-6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]-4-fluorobenzohydrazide.

Molecular Properties

Compound NameN'-[5-amino-6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]-4-fluorobenzohydrazide
PubChem CID22542161
Molecular FormulaC18H15FN6O3
Molecular Weight382.36 g/mol
Exact Mass382.12
IUPAC NameN'-[5-amino-6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]-4-fluorobenzohydrazide
SMILESNc1c(NNC(=O)c2ccc(F)cc2)ncnc1Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H15FN6O3/c19-11-3-1-10(2-4-11)18(26)25-24-17-15(20)16(21-8-22-17)23-12-5-6-13-14(7-12)28-9-27-13/h1-8H,9,20H2,(H,25,26)(H2,21,22,23,24)
InChIKeyMEYYCQXKSPNIIB-UHFFFAOYSA-N
XLogP2.43
TPSA123.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-N,6-N-bis(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine
CID 22542016
N'-[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]-4-fluorobenzohydrazide
CID 19149215
4-N-(1,3-benzodioxol-5-yl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22542206
N'-[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-2-methoxybenzohydrazide
CID 19146496
N'-[5-amino-6-(2-ethylanilino)pyrimidin-4-yl]-4-fluorobenzohydrazide
CID 22544150
N'-[5-amino-6-(2,4-dimethylanilino)pyrimidin-4-yl]-4-fluorobenzohydrazide
CID 19143341
4-N-(1,3-benzodioxol-5-yl)-6-(2-tert-butylhydrazinyl)pyrimidine-4,5-diamine
CID 22542184
4-N-(1,3-benzodioxol-5-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 22542204
N'-[5-amino-6-(2-methylanilino)pyrimidin-4-yl]-4-fluorobenzohydrazide
CID 19147812
N'-(5-amino-6-chloropyrimidin-4-yl)-4-fluorobenzohydrazide
CID 23477568
N'-[5-amino-6-(4-methylanilino)pyrimidin-4-yl]-4-methylbenzohydrazide
CID 19148584
1-[4-[[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 19146472

Frequently Asked Questions

What is the IUPAC name of N'-[5-amino-6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]-4-fluorobenzohydrazide?
The IUPAC name of N'-[5-amino-6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]-4-fluorobenzohydrazide (CID 22542161) is N'-[5-amino-6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]-4-fluorobenzohydrazide.
What is the SMILES notation for N'-[5-amino-6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]-4-fluorobenzohydrazide?
The canonical SMILES for N'-[5-amino-6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]-4-fluorobenzohydrazide is Nc1c(NNC(=O)c2ccc(F)cc2)ncnc1Nc1ccc2c(c1)OCO2.
What is the InChIKey of N'-[5-amino-6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]-4-fluorobenzohydrazide?
The InChIKey is MEYYCQXKSPNIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN6O3/c19-11-3-1-10(2-4-11)18(26)25-24-17-15(20)16(21-8-22-17)23-12-5-6-13-14(7-12)28-9-27-13/h1-8H,9,20H2,(H,25,26)(H2,21,22,23,24).
What are the key properties of N'-[5-amino-6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]-4-fluorobenzohydrazide?
N'-[5-amino-6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]-4-fluorobenzohydrazide has a molecular weight of 382.36 g/mol, XLogP of 2.43, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-amino-6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]-4-fluorobenzohydrazide is sourced from PubChem (CID 22542161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).