N-butan-2-yl-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine

C14H17N7O4 — CID 22526890

IUPACN-butan-2-yl-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
SMILESCCC(C)Nc1ncnc(NNc2ccc([N+](=O)[O-])cc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H17N7O4/c1-3-9(2)17-13-12(21(24)25)14(16-8-15-13)19-18-10-4-6-11(7-5-10)20(22)23/h4-9,18H,3H2,1-2H3,(H2,15,16,17,19)
InChIKeyXCXICBYZGKVPHH-UHFFFAOYSA-N
MW347.34 g/mol
LogP2.94
Rot. Bonds8

About N-butan-2-yl-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine

N-butan-2-yl-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine (PubChem CID 22526890) has the molecular formula C14H17N7O4 and a molecular weight of 347.34 g/mol. Its IUPAC name is N-butan-2-yl-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-butan-2-yl-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
PubChem CID22526890
Molecular FormulaC14H17N7O4
Molecular Weight347.34 g/mol
Exact Mass347.13
IUPAC NameN-butan-2-yl-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
SMILESCCC(C)Nc1ncnc(NNc2ccc([N+](=O)[O-])cc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H17N7O4/c1-3-9(2)17-13-12(21(24)25)14(16-8-15-13)19-18-10-4-6-11(7-5-10)20(22)23/h4-9,18H,3H2,1-2H3,(H2,15,16,17,19)
InChIKeyXCXICBYZGKVPHH-UHFFFAOYSA-N
XLogP2.94
TPSA148.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

1-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]-2-phenylhydrazine
CID 22526624
N-butan-2-yl-6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-amine
CID 22537563
4-N-butan-2-yl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487237
N-hexadecyl-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
CID 23494443
N-butan-2-yl-6-(2,2-dimethylhydrazinyl)-5-nitropyrimidin-4-amine
CID 22528185
N'-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
CID 22535140
4-N-butan-2-yl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine
CID 22537941
N-(3-methoxypropyl)-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
CID 22526474
N-cyclopentyl-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
CID 22526883
5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]-N-(2-phenylethyl)pyrimidin-4-amine
CID 23489914
6-N-(4-ethylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 23482817
N'-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22536219

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine?
The IUPAC name of N-butan-2-yl-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine (CID 22526890) is N-butan-2-yl-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine.
What is the SMILES notation for N-butan-2-yl-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine?
The canonical SMILES for N-butan-2-yl-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine is CCC(C)Nc1ncnc(NNc2ccc([N+](=O)[O-])cc2)c1[N+](=O)[O-].
What is the InChIKey of N-butan-2-yl-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine?
The InChIKey is XCXICBYZGKVPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N7O4/c1-3-9(2)17-13-12(21(24)25)14(16-8-15-13)19-18-10-4-6-11(7-5-10)20(22)23/h4-9,18H,3H2,1-2H3,(H2,15,16,17,19).
What are the key properties of N-butan-2-yl-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine?
N-butan-2-yl-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine has a molecular weight of 347.34 g/mol, XLogP of 2.94, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine is sourced from PubChem (CID 22526890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).