2-methyl-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide

C19H25N7O3 — CID 22526079

IUPAC2-methyl-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide
SMILESCc1ccccc1C(=O)NNc1ncnc(NCCN2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C19H25N7O3/c1-14-7-3-4-8-15(14)19(27)24-23-18-16(26(28)29)17(21-13-22-18)20-9-12-25-10-5-2-6-11-25/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,24,27)(H2,20,21,22,23)
InChIKeyKGCKLLKMLOKXRE-UHFFFAOYSA-N
MW399.46 g/mol
LogP2.35
Rot. Bonds8

About 2-methyl-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide

2-methyl-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide (PubChem CID 22526079) has the molecular formula C19H25N7O3 and a molecular weight of 399.46 g/mol. Its IUPAC name is 2-methyl-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name2-methyl-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide
PubChem CID22526079
Molecular FormulaC19H25N7O3
Molecular Weight399.46 g/mol
Exact Mass399.20
IUPAC Name2-methyl-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide
SMILESCc1ccccc1C(=O)NNc1ncnc(NCCN2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C19H25N7O3/c1-14-7-3-4-8-15(14)19(27)24-23-18-16(26(28)29)17(21-13-22-18)20-9-12-25-10-5-2-6-11-25/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,24,27)(H2,20,21,22,23)
InChIKeyKGCKLLKMLOKXRE-UHFFFAOYSA-N
XLogP2.35
TPSA125.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

2-nitro-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide
CID 22526083
2-methoxy-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide
CID 22526089
5-nitro-4-N,6-N-bis(2-pyrrolidin-1-ylethyl)pyrimidine-4,6-diamine
CID 11959076
2-methyl-N'-[5-nitro-6-[2-(2-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535258
2-methyl-N'-[5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]benzohydrazide
CID 23481574
N'-[5-amino-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-methylbenzohydrazide
CID 19150929
4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22535327
6-N-butyl-5-nitro-4-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 23486711
4-methyl-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzenesulfonohydrazide
CID 22526100
2-methyl-N'-[5-nitro-6-[2-[2-(4-nitrophenyl)acetyl]hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535274
4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526069
4-N-cycloheptyl-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526142

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide?
The IUPAC name of 2-methyl-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide (CID 22526079) is 2-methyl-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 2-methyl-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 2-methyl-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide is Cc1ccccc1C(=O)NNc1ncnc(NCCN2CCCCC2)c1[N+](=O)[O-].
What is the InChIKey of 2-methyl-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide?
The InChIKey is KGCKLLKMLOKXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O3/c1-14-7-3-4-8-15(14)19(27)24-23-18-16(26(28)29)17(21-13-22-18)20-9-12-25-10-5-2-6-11-25/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,24,27)(H2,20,21,22,23).
What are the key properties of 2-methyl-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide?
2-methyl-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide has a molecular weight of 399.46 g/mol, XLogP of 2.35, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 22526079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).