N-hexadecyl-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine

C24H43N5O2 — CID 23489157

IUPACN-hexadecyl-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine
SMILESCCCCCCCCCCCCCCCCNc1ncnc(N2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C24H43N5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25-23-22(29(30)31)24(27-21-26-23)28-19-16-17-20-28/h21H,2-20H2,1H3,(H,25,26,27)
InChIKeyYBBROOPANFKMJY-UHFFFAOYSA-N
MW433.64 g/mol
LogP6.88
Rot. Bonds18

About N-hexadecyl-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine

N-hexadecyl-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine (PubChem CID 23489157) has the molecular formula C24H43N5O2 and a molecular weight of 433.64 g/mol. Its IUPAC name is N-hexadecyl-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-hexadecyl-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine
PubChem CID23489157
Molecular FormulaC24H43N5O2
Molecular Weight433.64 g/mol
Exact Mass433.34
IUPAC NameN-hexadecyl-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine
SMILESCCCCCCCCCCCCCCCCNc1ncnc(N2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C24H43N5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25-23-22(29(30)31)24(27-21-26-23)28-19-16-17-20-28/h21H,2-20H2,1H3,(H,25,26,27)
InChIKeyYBBROOPANFKMJY-UHFFFAOYSA-N
XLogP6.88
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.64
LogP ≤ 56.88
H-Bond Donors ≤ 51
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

methyl 6-[(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)amino]hexanoate
CID 3859526
6-[4-(2-fluorophenyl)piperazin-1-yl]-N-hexadecyl-5-nitropyrimidin-4-amine
CID 23494553
5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
CID 4072396
6-(4-methylazepan-1-yl)-5-nitro-N-propylpyrimidin-4-amine
CID 80816853
6-morpholin-4-yl-5-nitro-N-propylpyrimidin-4-amine
CID 23487272
6-N-butyl-5-nitro-4-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 23486711
6-(3-methoxypiperidin-1-yl)-5-nitro-N-propylpyrimidin-4-amine
CID 102971520
N-[2-(4-methoxyphenoxy)ethyl]-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 141291947
N-(4-butoxyphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 23489348
5-nitro-N-propan-2-yl-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 23487470
6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitro-N-propylpyrimidin-4-amine
CID 23487425
6-(azepan-1-yl)-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine
CID 23489779

Frequently Asked Questions

What is the IUPAC name of N-hexadecyl-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine?
The IUPAC name of N-hexadecyl-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine (CID 23489157) is N-hexadecyl-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine.
What is the SMILES notation for N-hexadecyl-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine?
The canonical SMILES for N-hexadecyl-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine is CCCCCCCCCCCCCCCCNc1ncnc(N2CCCC2)c1[N+](=O)[O-].
What is the InChIKey of N-hexadecyl-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine?
The InChIKey is YBBROOPANFKMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25-23-22(29(30)31)24(27-21-26-23)28-19-16-17-20-28/h21H,2-20H2,1H3,(H,25,26,27).
What are the key properties of N-hexadecyl-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine?
N-hexadecyl-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine has a molecular weight of 433.64 g/mol, XLogP of 6.88, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexadecyl-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine is sourced from PubChem (CID 23489157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).