N'-[5-amino-6-(3,4-difluoroanilino)pyrimidin-4-yl]-2-bromobenzohydrazide

C17H13BrF2N6O — CID 19151410

IUPACN'-[5-amino-6-(3,4-difluoroanilino)pyrimidin-4-yl]-2-bromobenzohydrazide
SMILESNc1c(NNC(=O)c2ccccc2Br)ncnc1Nc1ccc(F)c(F)c1
InChIInChI=1S/C17H13BrF2N6O/c18-11-4-2-1-3-10(11)17(27)26-25-16-14(21)15(22-8-23-16)24-9-5-6-12(19)13(20)7-9/h1-8H,21H2,(H,26,27)(H2,22,23,24,25)
InChIKeyXVAHYHPMNCZMLY-UHFFFAOYSA-N
MW435.23 g/mol
LogP3.60
Rot. Bonds5

About N'-[5-amino-6-(3,4-difluoroanilino)pyrimidin-4-yl]-2-bromobenzohydrazide

N'-[5-amino-6-(3,4-difluoroanilino)pyrimidin-4-yl]-2-bromobenzohydrazide (PubChem CID 19151410) has the molecular formula C17H13BrF2N6O and a molecular weight of 435.23 g/mol. Its IUPAC name is N'-[5-amino-6-(3,4-difluoroanilino)pyrimidin-4-yl]-2-bromobenzohydrazide.

Molecular Properties

Compound NameN'-[5-amino-6-(3,4-difluoroanilino)pyrimidin-4-yl]-2-bromobenzohydrazide
PubChem CID19151410
Molecular FormulaC17H13BrF2N6O
Molecular Weight435.23 g/mol
Exact Mass434.03
IUPAC NameN'-[5-amino-6-(3,4-difluoroanilino)pyrimidin-4-yl]-2-bromobenzohydrazide
SMILESNc1c(NNC(=O)c2ccccc2Br)ncnc1Nc1ccc(F)c(F)c1
InChIInChI=1S/C17H13BrF2N6O/c18-11-4-2-1-3-10(11)17(27)26-25-16-14(21)15(22-8-23-16)24-9-5-6-12(19)13(20)7-9/h1-8H,21H2,(H,26,27)(H2,22,23,24,25)
InChIKeyXVAHYHPMNCZMLY-UHFFFAOYSA-N
XLogP3.60
TPSA104.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.23
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[5-amino-6-(4-methylanilino)pyrimidin-4-yl]-2-bromobenzohydrazide
CID 19148592
N'-[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]-2-bromobenzohydrazide
CID 19149808
N'-[5-amino-6-(4-bromoanilino)pyrimidin-4-yl]-2-chlorobenzohydrazide
CID 19148804
N'-[5-amino-6-(naphthalen-1-ylamino)pyrimidin-4-yl]-2-bromobenzohydrazide
CID 19145054
N'-[5-amino-6-[2-(2-bromobenzoyl)hydrazinyl]pyrimidin-4-yl]pyridine-4-carbohydrazide
CID 19151370
N'-[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]-2-methylbenzohydrazide
CID 22546673
N'-[5-amino-6-(4-chloroanilino)pyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 19148702
N'-[5-amino-6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-2-bromobenzohydrazide
CID 19149616
N'-(5-amino-6-propan-2-yloxypyrimidin-4-yl)-2-bromobenzohydrazide
CID 19151380
N'-[5-amino-6-(2,5-difluoroanilino)pyrimidin-4-yl]-2-methylbenzohydrazide
CID 19150925
2-bromo-N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23485328
N'-[5-amino-6-(2-fluoroanilino)pyrimidin-4-yl]-2-chlorobenzohydrazide
CID 19145189

Frequently Asked Questions

What is the IUPAC name of N'-[5-amino-6-(3,4-difluoroanilino)pyrimidin-4-yl]-2-bromobenzohydrazide?
The IUPAC name of N'-[5-amino-6-(3,4-difluoroanilino)pyrimidin-4-yl]-2-bromobenzohydrazide (CID 19151410) is N'-[5-amino-6-(3,4-difluoroanilino)pyrimidin-4-yl]-2-bromobenzohydrazide.
What is the SMILES notation for N'-[5-amino-6-(3,4-difluoroanilino)pyrimidin-4-yl]-2-bromobenzohydrazide?
The canonical SMILES for N'-[5-amino-6-(3,4-difluoroanilino)pyrimidin-4-yl]-2-bromobenzohydrazide is Nc1c(NNC(=O)c2ccccc2Br)ncnc1Nc1ccc(F)c(F)c1.
What is the InChIKey of N'-[5-amino-6-(3,4-difluoroanilino)pyrimidin-4-yl]-2-bromobenzohydrazide?
The InChIKey is XVAHYHPMNCZMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF2N6O/c18-11-4-2-1-3-10(11)17(27)26-25-16-14(21)15(22-8-23-16)24-9-5-6-12(19)13(20)7-9/h1-8H,21H2,(H,26,27)(H2,22,23,24,25).
What are the key properties of N'-[5-amino-6-(3,4-difluoroanilino)pyrimidin-4-yl]-2-bromobenzohydrazide?
N'-[5-amino-6-(3,4-difluoroanilino)pyrimidin-4-yl]-2-bromobenzohydrazide has a molecular weight of 435.23 g/mol, XLogP of 3.60, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-amino-6-(3,4-difluoroanilino)pyrimidin-4-yl]-2-bromobenzohydrazide is sourced from PubChem (CID 19151410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).