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

C16H20N6O3 — CID 22535140

IUPACN'-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
SMILESCCC(C)Nc1ncnc(NNC(=O)c2ccc(C)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H20N6O3/c1-4-11(3)19-14-13(22(24)25)15(18-9-17-14)20-21-16(23)12-7-5-10(2)6-8-12/h5-9,11H,4H2,1-3H3,(H,21,23)(H2,17,18,19,20)
InChIKeyAMFIDWIGOAXQPC-UHFFFAOYSA-N
MW344.38 g/mol
LogP2.66
Rot. Bonds7

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

N'-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide (PubChem CID 22535140) has the molecular formula C16H20N6O3 and a molecular weight of 344.38 g/mol. Its IUPAC name is N'-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide.

Molecular Properties

Compound NameN'-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
PubChem CID22535140
Molecular FormulaC16H20N6O3
Molecular Weight344.38 g/mol
Exact Mass344.16
IUPAC NameN'-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
SMILESCCC(C)Nc1ncnc(NNC(=O)c2ccc(C)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H20N6O3/c1-4-11(3)19-14-13(22(24)25)15(18-9-17-14)20-21-16(23)12-7-5-10(2)6-8-12/h5-9,11H,4H2,1-3H3,(H,21,23)(H2,17,18,19,20)
InChIKeyAMFIDWIGOAXQPC-UHFFFAOYSA-N
XLogP2.66
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 52.66
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'}

Analyze N'-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22536219
N'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzohydrazide
CID 22531806
N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
CID 22533505
N'-[6-[2-(4-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 22535088
4-methyl-N'-[5-nitro-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535099
N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
CID 22530804
N-butan-2-yl-6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-amine
CID 22537563
N-butan-2-yl-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
CID 22526890
4-N-butan-2-yl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487237
4-methyl-N'-[5-nitro-6-(quinolin-8-ylamino)pyrimidin-4-yl]benzohydrazide
CID 22527264
N'-[6-(butylamino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 23486781
4-methyl-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide
CID 22535108

Frequently Asked Questions

What is the IUPAC name of N'-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide?
The IUPAC name of N'-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide (CID 22535140) is N'-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide.
What is the SMILES notation for N'-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide?
The canonical SMILES for N'-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide is CCC(C)Nc1ncnc(NNC(=O)c2ccc(C)cc2)c1[N+](=O)[O-].
What is the InChIKey of N'-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide?
The InChIKey is AMFIDWIGOAXQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O3/c1-4-11(3)19-14-13(22(24)25)15(18-9-17-14)20-21-16(23)12-7-5-10(2)6-8-12/h5-9,11H,4H2,1-3H3,(H,21,23)(H2,17,18,19,20).
What are the key properties of N'-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide?
N'-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide has a molecular weight of 344.38 g/mol, XLogP of 2.66, 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]-4-methylbenzohydrazide is sourced from PubChem (CID 22535140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).