N'-[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]naphthalene-1-carbohydrazide

C22H19ClN6O — CID 22546682

IUPACN'-[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]naphthalene-1-carbohydrazide
SMILESCc1ccc(Nc2ncnc(NNC(=O)c3cccc4ccccc34)c2N)cc1Cl
InChIInChI=1S/C22H19ClN6O/c1-13-9-10-15(11-18(13)23)27-20-19(24)21(26-12-25-20)28-29-22(30)17-8-4-6-14-5-2-3-7-16(14)17/h2-12H,24H2,1H3,(H,29,30)(H2,25,26,27,28)
InChIKeySWMYLCOUAZFTMF-UHFFFAOYSA-N
MW418.89 g/mol
LogP4.67
Rot. Bonds5

About N'-[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]naphthalene-1-carbohydrazide

N'-[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]naphthalene-1-carbohydrazide (PubChem CID 22546682) has the molecular formula C22H19ClN6O and a molecular weight of 418.89 g/mol. Its IUPAC name is N'-[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]naphthalene-1-carbohydrazide.

Molecular Properties

Compound NameN'-[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]naphthalene-1-carbohydrazide
PubChem CID22546682
Molecular FormulaC22H19ClN6O
Molecular Weight418.89 g/mol
Exact Mass418.13
IUPAC NameN'-[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]naphthalene-1-carbohydrazide
SMILESCc1ccc(Nc2ncnc(NNC(=O)c3cccc4ccccc34)c2N)cc1Cl
InChIInChI=1S/C22H19ClN6O/c1-13-9-10-15(11-18(13)23)27-20-19(24)21(26-12-25-20)28-29-22(30)17-8-4-6-14-5-2-3-7-16(14)17/h2-12H,24H2,1H3,(H,29,30)(H2,25,26,27,28)
InChIKeySWMYLCOUAZFTMF-UHFFFAOYSA-N
XLogP4.67
TPSA104.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.89
LogP ≤ 54.67
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-(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
6-N-(3-chloro-4-methylphenyl)-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine
CID 22546620
N'-[5-amino-6-(4-methoxyanilino)pyrimidin-4-yl]-2-chlorobenzohydrazide
CID 19149115
ethyl 2-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 22546738
N'-[5-amino-6-(4-bromoanilino)pyrimidin-4-yl]-2-chlorobenzohydrazide
CID 19148804
2-bromo-N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23485328
N'-[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]-2-methylbenzohydrazide
CID 22547281
N'-[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]-2-methylbenzohydrazide
CID 19146738
N'-[6-(4-methylanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 22532865
N'-[6-(5-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 23485963
6-N-(3-chloro-4-methylphenyl)-4-N-(2-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544026

Frequently Asked Questions

What is the IUPAC name of N'-[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]naphthalene-1-carbohydrazide?
The IUPAC name of N'-[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]naphthalene-1-carbohydrazide (CID 22546682) is N'-[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]naphthalene-1-carbohydrazide.
What is the SMILES notation for N'-[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]naphthalene-1-carbohydrazide?
The canonical SMILES for N'-[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]naphthalene-1-carbohydrazide is Cc1ccc(Nc2ncnc(NNC(=O)c3cccc4ccccc34)c2N)cc1Cl.
What is the InChIKey of N'-[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]naphthalene-1-carbohydrazide?
The InChIKey is SWMYLCOUAZFTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN6O/c1-13-9-10-15(11-18(13)23)27-20-19(24)21(26-12-25-20)28-29-22(30)17-8-4-6-14-5-2-3-7-16(14)17/h2-12H,24H2,1H3,(H,29,30)(H2,25,26,27,28).
What are the key properties of N'-[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]naphthalene-1-carbohydrazide?
N'-[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]naphthalene-1-carbohydrazide has a molecular weight of 418.89 g/mol, XLogP of 4.67, 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-chloro-4-methylanilino)pyrimidin-4-yl]naphthalene-1-carbohydrazide is sourced from PubChem (CID 22546682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).