N'-[5-amino-6-(naphthalen-1-ylamino)pyrimidin-4-yl]-2-bromobenzohydrazide

C21H17BrN6O — CID 19145054

IUPACN'-[5-amino-6-(naphthalen-1-ylamino)pyrimidin-4-yl]-2-bromobenzohydrazide
SMILESNc1c(NNC(=O)c2ccccc2Br)ncnc1Nc1cccc2ccccc12
InChIInChI=1S/C21H17BrN6O/c22-16-10-4-3-9-15(16)21(29)28-27-20-18(23)19(24-12-25-20)26-17-11-5-7-13-6-1-2-8-14(13)17/h1-12H,23H2,(H,28,29)(H2,24,25,26,27)
InChIKeyYTVHOLZIDUCLDO-UHFFFAOYSA-N
MW449.31 g/mol
LogP4.47
Rot. Bonds5

About N'-[5-amino-6-(naphthalen-1-ylamino)pyrimidin-4-yl]-2-bromobenzohydrazide

N'-[5-amino-6-(naphthalen-1-ylamino)pyrimidin-4-yl]-2-bromobenzohydrazide (PubChem CID 19145054) has the molecular formula C21H17BrN6O and a molecular weight of 449.31 g/mol. Its IUPAC name is N'-[5-amino-6-(naphthalen-1-ylamino)pyrimidin-4-yl]-2-bromobenzohydrazide.

Molecular Properties

Compound NameN'-[5-amino-6-(naphthalen-1-ylamino)pyrimidin-4-yl]-2-bromobenzohydrazide
PubChem CID19145054
Molecular FormulaC21H17BrN6O
Molecular Weight449.31 g/mol
Exact Mass448.06
IUPAC NameN'-[5-amino-6-(naphthalen-1-ylamino)pyrimidin-4-yl]-2-bromobenzohydrazide
SMILESNc1c(NNC(=O)c2ccccc2Br)ncnc1Nc1cccc2ccccc12
InChIInChI=1S/C21H17BrN6O/c22-16-10-4-3-9-15(16)21(29)28-27-20-18(23)19(24-12-25-20)26-17-11-5-7-13-6-1-2-8-14(13)17/h1-12H,23H2,(H,28,29)(H2,24,25,26,27)
InChIKeyYTVHOLZIDUCLDO-UHFFFAOYSA-N
XLogP4.47
TPSA104.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.31
LogP ≤ 54.47
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-(2,4-dichloroanilino)pyrimidin-4-yl]-2-bromobenzohydrazide
CID 19149808
N'-[5-amino-6-(4-methylanilino)pyrimidin-4-yl]-2-bromobenzohydrazide
CID 19148592
N'-[5-amino-6-(4-chloroanilino)pyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 19148702
N'-[5-amino-6-[2-(2-bromobenzoyl)hydrazinyl]pyrimidin-4-yl]pyridine-4-carbohydrazide
CID 19151370
N'-[5-amino-6-(quinolin-5-ylamino)pyrimidin-4-yl]-2-methylbenzohydrazide
CID 19150903
N'-[5-amino-6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-2-bromobenzohydrazide
CID 19149616
N'-[5-amino-6-(3,4-difluoroanilino)pyrimidin-4-yl]-2-bromobenzohydrazide
CID 19151410
6-hydrazinyl-4-N-naphthalen-1-ylpyrimidine-4,5-diamine
CID 19145042
2-fluoro-N'-[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22527560
N'-(5-amino-6-propan-2-yloxypyrimidin-4-yl)-2-bromobenzohydrazide
CID 19151380
N'-[5-amino-6-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-2-bromobenzohydrazide
CID 19151417
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-(naphthalen-1-ylamino)pyrimidin-4-yl]-2-bromobenzohydrazide?
The IUPAC name of N'-[5-amino-6-(naphthalen-1-ylamino)pyrimidin-4-yl]-2-bromobenzohydrazide (CID 19145054) is N'-[5-amino-6-(naphthalen-1-ylamino)pyrimidin-4-yl]-2-bromobenzohydrazide.
What is the SMILES notation for N'-[5-amino-6-(naphthalen-1-ylamino)pyrimidin-4-yl]-2-bromobenzohydrazide?
The canonical SMILES for N'-[5-amino-6-(naphthalen-1-ylamino)pyrimidin-4-yl]-2-bromobenzohydrazide is Nc1c(NNC(=O)c2ccccc2Br)ncnc1Nc1cccc2ccccc12.
What is the InChIKey of N'-[5-amino-6-(naphthalen-1-ylamino)pyrimidin-4-yl]-2-bromobenzohydrazide?
The InChIKey is YTVHOLZIDUCLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN6O/c22-16-10-4-3-9-15(16)21(29)28-27-20-18(23)19(24-12-25-20)26-17-11-5-7-13-6-1-2-8-14(13)17/h1-12H,23H2,(H,28,29)(H2,24,25,26,27).
What are the key properties of N'-[5-amino-6-(naphthalen-1-ylamino)pyrimidin-4-yl]-2-bromobenzohydrazide?
N'-[5-amino-6-(naphthalen-1-ylamino)pyrimidin-4-yl]-2-bromobenzohydrazide has a molecular weight of 449.31 g/mol, XLogP of 4.47, 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-(naphthalen-1-ylamino)pyrimidin-4-yl]-2-bromobenzohydrazide is sourced from PubChem (CID 19145054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).