4-N-benzhydryl-6-N-hexadecyl-5-nitropyrimidine-4,6-diamine

C33H47N5O2 — CID 23494495

IUPAC4-N-benzhydryl-6-N-hexadecyl-5-nitropyrimidine-4,6-diamine
SMILESCCCCCCCCCCCCCCCCNc1ncnc(NC(c2ccccc2)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C33H47N5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-26-34-32-31(38(39)40)33(36-27-35-32)37-30(28-22-17-15-18-23-28)29-24-19-16-20-25-29/h15-20,22-25,27,30H,2-14,21,26H2,1H3,(H2,34,35,36,37)
InChIKeyRHRVUCCZPNILHO-UHFFFAOYSA-N
MW545.77 g/mol
LogP9.48
Rot. Bonds21

About 4-N-benzhydryl-6-N-hexadecyl-5-nitropyrimidine-4,6-diamine

4-N-benzhydryl-6-N-hexadecyl-5-nitropyrimidine-4,6-diamine (PubChem CID 23494495) has the molecular formula C33H47N5O2 and a molecular weight of 545.77 g/mol. Its IUPAC name is 4-N-benzhydryl-6-N-hexadecyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-benzhydryl-6-N-hexadecyl-5-nitropyrimidine-4,6-diamine
PubChem CID23494495
Molecular FormulaC33H47N5O2
Molecular Weight545.77 g/mol
Exact Mass545.37
IUPAC Name4-N-benzhydryl-6-N-hexadecyl-5-nitropyrimidine-4,6-diamine
SMILESCCCCCCCCCCCCCCCCNc1ncnc(NC(c2ccccc2)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C33H47N5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-26-34-32-31(38(39)40)33(36-27-35-32)37-30(28-22-17-15-18-23-28)29-24-19-16-20-25-29/h15-20,22-25,27,30H,2-14,21,26H2,1H3,(H2,34,35,36,37)
InChIKeyRHRVUCCZPNILHO-UHFFFAOYSA-N
XLogP9.48
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.77
LogP ≤ 59.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N-benzhydryl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine
CID 22534558
5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
CID 4072396
6-N-hexadecyl-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine
CID 23494567
N'-[6-(hexadecylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23494500
5-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]pentan-1-ol
CID 107324058
N-hexadecyl-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
CID 23494443
4-N-benzyl-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487265
4-N-benzhydryl-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23482022
6-N-butyl-4-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485415
6-N-hexadecyl-5-nitro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23494556
4-N-benzhydryl-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22533392
6-N-butyl-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478169

Frequently Asked Questions

What is the IUPAC name of 4-N-benzhydryl-6-N-hexadecyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-benzhydryl-6-N-hexadecyl-5-nitropyrimidine-4,6-diamine (CID 23494495) is 4-N-benzhydryl-6-N-hexadecyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-benzhydryl-6-N-hexadecyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-benzhydryl-6-N-hexadecyl-5-nitropyrimidine-4,6-diamine is CCCCCCCCCCCCCCCCNc1ncnc(NC(c2ccccc2)c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-benzhydryl-6-N-hexadecyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is RHRVUCCZPNILHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-26-34-32-31(38(39)40)33(36-27-35-32)37-30(28-22-17-15-18-23-28)29-24-19-16-20-25-29/h15-20,22-25,27,30H,2-14,21,26H2,1H3,(H2,34,35,36,37).
What are the key properties of 4-N-benzhydryl-6-N-hexadecyl-5-nitropyrimidine-4,6-diamine?
4-N-benzhydryl-6-N-hexadecyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 545.77 g/mol, XLogP of 9.48, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzhydryl-6-N-hexadecyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23494495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).