N'-[5-amino-6-[butyl(methyl)amino]pyrimidin-4-yl]-3-chlorobenzohydrazide

C16H21ClN6O — CID 19139837

IUPACN'-[5-amino-6-[butyl(methyl)amino]pyrimidin-4-yl]-3-chlorobenzohydrazide
SMILESCCCCN(C)c1ncnc(NNC(=O)c2cccc(Cl)c2)c1N
InChIInChI=1S/C16H21ClN6O/c1-3-4-8-23(2)15-13(18)14(19-10-20-15)21-22-16(24)11-6-5-7-12(17)9-11/h5-7,9-10H,3-4,8,18H2,1-2H3,(H,22,24)(H,19,20,21)
InChIKeyLVOGALCXGLKLMK-UHFFFAOYSA-N
MW348.84 g/mol
LogP2.71
Rot. Bonds7

About N'-[5-amino-6-[butyl(methyl)amino]pyrimidin-4-yl]-3-chlorobenzohydrazide

N'-[5-amino-6-[butyl(methyl)amino]pyrimidin-4-yl]-3-chlorobenzohydrazide (PubChem CID 19139837) has the molecular formula C16H21ClN6O and a molecular weight of 348.84 g/mol. Its IUPAC name is N'-[5-amino-6-[butyl(methyl)amino]pyrimidin-4-yl]-3-chlorobenzohydrazide.

Molecular Properties

Compound NameN'-[5-amino-6-[butyl(methyl)amino]pyrimidin-4-yl]-3-chlorobenzohydrazide
PubChem CID19139837
Molecular FormulaC16H21ClN6O
Molecular Weight348.84 g/mol
Exact Mass348.15
IUPAC NameN'-[5-amino-6-[butyl(methyl)amino]pyrimidin-4-yl]-3-chlorobenzohydrazide
SMILESCCCCN(C)c1ncnc(NNC(=O)c2cccc(Cl)c2)c1N
InChIInChI=1S/C16H21ClN6O/c1-3-4-8-23(2)15-13(18)14(19-10-20-15)21-22-16(24)11-6-5-7-12(17)9-11/h5-7,9-10H,3-4,8,18H2,1-2H3,(H,22,24)(H,19,20,21)
InChIKeyLVOGALCXGLKLMK-UHFFFAOYSA-N
XLogP2.71
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.84
LogP ≤ 52.71
H-Bond Donors ≤ 53
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-(ethylamino)pyrimidin-4-yl]-3-chlorobenzohydrazide
CID 19135280
N'-[5-amino-6-(2-benzoylhydrazinyl)pyrimidin-4-yl]-3-chlorobenzohydrazide
CID 19150628
N'-[5-amino-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]-3-chlorobenzohydrazide
CID 19151567
N'-[5-amino-6-(3,5-dimethylanilino)pyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22541026
N'-[5-amino-6-[(2-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-3-chlorobenzohydrazide
CID 19151582
N'-[5-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-chlorobenzohydrazide
CID 19138262
N'-[5-amino-6-(cyclopentylamino)pyrimidin-4-yl]-3-chlorobenzohydrazide
CID 19151564
N'-[5-amino-6-(2,5-difluoroanilino)pyrimidin-4-yl]-3-chlorobenzohydrazide
CID 19151561
N'-[5-amino-6-(5-chloro-2,4-dimethoxyanilino)pyrimidin-4-yl]-3-chlorobenzohydrazide
CID 19151549
N'-[5-amino-6-(4-bromoanilino)pyrimidin-4-yl]-3-chlorobenzohydrazide
CID 19148807
4-N-butyl-6-N-(4-chlorophenyl)-4-N-methylpyrimidine-4,5,6-triamine
CID 19139806
N'-[5-amino-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-3-chlorobenzohydrazide
CID 19142591

Frequently Asked Questions

What is the IUPAC name of N'-[5-amino-6-[butyl(methyl)amino]pyrimidin-4-yl]-3-chlorobenzohydrazide?
The IUPAC name of N'-[5-amino-6-[butyl(methyl)amino]pyrimidin-4-yl]-3-chlorobenzohydrazide (CID 19139837) is N'-[5-amino-6-[butyl(methyl)amino]pyrimidin-4-yl]-3-chlorobenzohydrazide.
What is the SMILES notation for N'-[5-amino-6-[butyl(methyl)amino]pyrimidin-4-yl]-3-chlorobenzohydrazide?
The canonical SMILES for N'-[5-amino-6-[butyl(methyl)amino]pyrimidin-4-yl]-3-chlorobenzohydrazide is CCCCN(C)c1ncnc(NNC(=O)c2cccc(Cl)c2)c1N.
What is the InChIKey of N'-[5-amino-6-[butyl(methyl)amino]pyrimidin-4-yl]-3-chlorobenzohydrazide?
The InChIKey is LVOGALCXGLKLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN6O/c1-3-4-8-23(2)15-13(18)14(19-10-20-15)21-22-16(24)11-6-5-7-12(17)9-11/h5-7,9-10H,3-4,8,18H2,1-2H3,(H,22,24)(H,19,20,21).
What are the key properties of N'-[5-amino-6-[butyl(methyl)amino]pyrimidin-4-yl]-3-chlorobenzohydrazide?
N'-[5-amino-6-[butyl(methyl)amino]pyrimidin-4-yl]-3-chlorobenzohydrazide has a molecular weight of 348.84 g/mol, XLogP of 2.71, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-amino-6-[butyl(methyl)amino]pyrimidin-4-yl]-3-chlorobenzohydrazide is sourced from PubChem (CID 19139837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).