N'-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide

C15H17ClN6O3 — CID 22536219

IUPACN'-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
SMILESCCC(C)Nc1ncnc(NNC(=O)c2cccc(Cl)c2)c1[N+](=O)[O-]
InChIInChI=1S/C15H17ClN6O3/c1-3-9(2)19-13-12(22(24)25)14(18-8-17-13)20-21-15(23)10-5-4-6-11(16)7-10/h4-9H,3H2,1-2H3,(H,21,23)(H2,17,18,19,20)
InChIKeyNQKATIQBLFBBNX-UHFFFAOYSA-N
MW364.79 g/mol
LogP3.01
Rot. Bonds7

About N'-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide

N'-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide (PubChem CID 22536219) has the molecular formula C15H17ClN6O3 and a molecular weight of 364.79 g/mol. Its IUPAC name is N'-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide.

Molecular Properties

Compound NameN'-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
PubChem CID22536219
Molecular FormulaC15H17ClN6O3
Molecular Weight364.79 g/mol
Exact Mass364.11
IUPAC NameN'-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
SMILESCCC(C)Nc1ncnc(NNC(=O)c2cccc(Cl)c2)c1[N+](=O)[O-]
InChIInChI=1S/C15H17ClN6O3/c1-3-9(2)19-13-12(22(24)25)14(18-8-17-13)20-21-15(23)10-5-4-6-11(16)7-10/h4-9H,3H2,1-2H3,(H,21,23)(H2,17,18,19,20)
InChIKeyNQKATIQBLFBBNX-UHFFFAOYSA-N
XLogP3.01
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N'-[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]benzohydrazide
CID 22528270
N'-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
CID 22535140
3-chloro-N'-[6-(hexadecylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23494514
N'-[6-[2-(4-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22535440
3-chloro-N'-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22526838
3-chloro-N'-[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533304
3-chloro-N'-[6-(4-iodoanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533195
3-chloro-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479018
3-chloro-N'-[6-(5-chloro-2-methoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23484692
3-chloro-N'-[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22536208
3-chloro-N'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23477809
3-chloro-N'-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)benzohydrazide
CID 22534036

Frequently Asked Questions

What is the IUPAC name of N'-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide?
The IUPAC name of N'-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide (CID 22536219) is N'-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide.
What is the SMILES notation for N'-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide?
The canonical SMILES for N'-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide is CCC(C)Nc1ncnc(NNC(=O)c2cccc(Cl)c2)c1[N+](=O)[O-].
What is the InChIKey of N'-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide?
The InChIKey is NQKATIQBLFBBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN6O3/c1-3-9(2)19-13-12(22(24)25)14(18-8-17-13)20-21-15(23)10-5-4-6-11(16)7-10/h4-9H,3H2,1-2H3,(H,21,23)(H2,17,18,19,20).
What are the key properties of N'-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide?
N'-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide has a molecular weight of 364.79 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide is sourced from PubChem (CID 22536219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).