6-N-hexadecyl-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine

C24H45N5O3 — CID 23494567

IUPAC6-N-hexadecyl-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine
SMILESCCCCCCCCCCCCCCCCNc1ncnc(NC(C)COC)c1[N+](=O)[O-]
InChIInChI=1S/C24H45N5O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-23-22(29(30)31)24(27-20-26-23)28-21(2)19-32-3/h20-21H,4-19H2,1-3H3,(H2,25,26,27,28)
InChIKeyHKCVHQFGVLYDAT-UHFFFAOYSA-N
MW451.66 g/mol
LogP6.72
Rot. Bonds21

About 6-N-hexadecyl-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine

6-N-hexadecyl-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23494567) has the molecular formula C24H45N5O3 and a molecular weight of 451.66 g/mol. Its IUPAC name is 6-N-hexadecyl-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-hexadecyl-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine
PubChem CID23494567
Molecular FormulaC24H45N5O3
Molecular Weight451.66 g/mol
Exact Mass451.35
IUPAC Name6-N-hexadecyl-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine
SMILESCCCCCCCCCCCCCCCCNc1ncnc(NC(C)COC)c1[N+](=O)[O-]
InChIInChI=1S/C24H45N5O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-23-22(29(30)31)24(27-20-26-23)28-21(2)19-32-3/h20-21H,4-19H2,1-3H3,(H2,25,26,27,28)
InChIKeyHKCVHQFGVLYDAT-UHFFFAOYSA-N
XLogP6.72
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.66
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
CID 4072396
6-N-butyl-4-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine
CID 23486771
4-N-(1-methoxybutan-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80837681
4-N-butyl-6-N-(1-methoxypropan-2-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23491846
6-(2-methoxyethoxy)-5-nitro-N-pentylpyrimidin-4-amine
CID 82455140
4-N-benzhydryl-6-N-hexadecyl-5-nitropyrimidine-4,6-diamine
CID 23494495
4-N-(3-methoxy-2-methylpropyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80816301
6-N-cycloheptyl-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22538876
4-N-(4-methylhexan-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80829684
4-N-butan-2-yl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine
CID 22537941
5-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]pentan-1-ol
CID 107324058
4-N-butan-2-yl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487237

Frequently Asked Questions

What is the IUPAC name of 6-N-hexadecyl-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-hexadecyl-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine (CID 23494567) is 6-N-hexadecyl-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-hexadecyl-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-hexadecyl-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine is CCCCCCCCCCCCCCCCNc1ncnc(NC(C)COC)c1[N+](=O)[O-].
What is the InChIKey of 6-N-hexadecyl-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is HKCVHQFGVLYDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45N5O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-23-22(29(30)31)24(27-20-26-23)28-21(2)19-32-3/h20-21H,4-19H2,1-3H3,(H2,25,26,27,28).
What are the key properties of 6-N-hexadecyl-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine?
6-N-hexadecyl-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 451.66 g/mol, XLogP of 6.72, 21 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-hexadecyl-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23494567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).