6-N-hexadecyl-4-N-(2-methylquinolin-8-yl)-5-nitropyrimidine-4,6-diamine

C30H44N6O2 — CID 23494447

IUPAC6-N-hexadecyl-4-N-(2-methylquinolin-8-yl)-5-nitropyrimidine-4,6-diamine
SMILESCCCCCCCCCCCCCCCCNc1ncnc(Nc2cccc3ccc(C)nc23)c1[N+](=O)[O-]
InChIInChI=1S/C30H44N6O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-31-29-28(36(37)38)30(33-23-32-29)35-26-19-17-18-25-21-20-24(2)34-27(25)26/h17-21,23H,3-16,22H2,1-2H3,(H2,31,32,33,35)
InChIKeySCRKIBRCKRRTSZ-UHFFFAOYSA-N
MW520.72 g/mol
LogP8.88
Rot. Bonds19

About 6-N-hexadecyl-4-N-(2-methylquinolin-8-yl)-5-nitropyrimidine-4,6-diamine

6-N-hexadecyl-4-N-(2-methylquinolin-8-yl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23494447) has the molecular formula C30H44N6O2 and a molecular weight of 520.72 g/mol. Its IUPAC name is 6-N-hexadecyl-4-N-(2-methylquinolin-8-yl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-hexadecyl-4-N-(2-methylquinolin-8-yl)-5-nitropyrimidine-4,6-diamine
PubChem CID23494447
Molecular FormulaC30H44N6O2
Molecular Weight520.72 g/mol
Exact Mass520.35
IUPAC Name6-N-hexadecyl-4-N-(2-methylquinolin-8-yl)-5-nitropyrimidine-4,6-diamine
SMILESCCCCCCCCCCCCCCCCNc1ncnc(Nc2cccc3ccc(C)nc23)c1[N+](=O)[O-]
InChIInChI=1S/C30H44N6O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-31-29-28(36(37)38)30(33-23-32-29)35-26-19-17-18-25-21-20-24(2)34-27(25)26/h17-21,23H,3-16,22H2,1-2H3,(H2,31,32,33,35)
InChIKeySCRKIBRCKRRTSZ-UHFFFAOYSA-N
XLogP8.88
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.72
LogP ≤ 58.88
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

6-N-butyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23486721
N-(6-hydrazinyl-5-nitropyrimidin-4-yl)-2-methylquinolin-8-amine
CID 22527405
4-N-(6-methyl-2-pyridinyl)-6-N-(2-methylquinolin-8-yl)-5-nitropyrimidine-4,6-diamine
CID 23480836
5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
CID 4072396
4-N-(4-methyl-2-pyridinyl)-6-N-(2-methylquinolin-8-yl)-5-nitropyrimidine-4,6-diamine
CID 23483757
6-N-(3-methoxypropyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 22526477
6-N-(3-chloro-4-methylphenyl)-4-N-(2-methylquinolin-8-yl)-5-nitropyrimidine-4,6-diamine
CID 23485264
6-N-butyl-4-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23486845
6-N-(2-methoxyethyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 22527261
4-N-(2-methylquinolin-5-yl)-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
CID 23490056
4-N-ethyl-6-N-hexadecyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23484392
N-hexadecyl-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
CID 23494443

Frequently Asked Questions

What is the IUPAC name of 6-N-hexadecyl-4-N-(2-methylquinolin-8-yl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-hexadecyl-4-N-(2-methylquinolin-8-yl)-5-nitropyrimidine-4,6-diamine (CID 23494447) is 6-N-hexadecyl-4-N-(2-methylquinolin-8-yl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-hexadecyl-4-N-(2-methylquinolin-8-yl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-hexadecyl-4-N-(2-methylquinolin-8-yl)-5-nitropyrimidine-4,6-diamine is CCCCCCCCCCCCCCCCNc1ncnc(Nc2cccc3ccc(C)nc23)c1[N+](=O)[O-].
What is the InChIKey of 6-N-hexadecyl-4-N-(2-methylquinolin-8-yl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is SCRKIBRCKRRTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N6O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-31-29-28(36(37)38)30(33-23-32-29)35-26-19-17-18-25-21-20-24(2)34-27(25)26/h17-21,23H,3-16,22H2,1-2H3,(H2,31,32,33,35).
What are the key properties of 6-N-hexadecyl-4-N-(2-methylquinolin-8-yl)-5-nitropyrimidine-4,6-diamine?
6-N-hexadecyl-4-N-(2-methylquinolin-8-yl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 520.72 g/mol, XLogP of 8.88, 19 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-(2-methylquinolin-8-yl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23494447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).