4-N-hexadecyl-6-naphthalen-2-yloxypyrimidine-4,5-diamine

C30H44N4O — CID 22543641

IUPAC4-N-hexadecyl-6-naphthalen-2-yloxypyrimidine-4,5-diamine
SMILESCCCCCCCCCCCCCCCCNc1ncnc(Oc2ccc3ccccc3c2)c1N
InChIInChI=1S/C30H44N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-32-29-28(31)30(34-24-33-29)35-27-21-20-25-18-15-16-19-26(25)23-27/h15-16,18-21,23-24H,2-14,17,22,31H2,1H3,(H,32,33,34)
InChIKeyKUOXUZPOSSZXQN-UHFFFAOYSA-N
MW476.71 g/mol
LogP8.90
Rot. Bonds18

About 4-N-hexadecyl-6-naphthalen-2-yloxypyrimidine-4,5-diamine

4-N-hexadecyl-6-naphthalen-2-yloxypyrimidine-4,5-diamine (PubChem CID 22543641) has the molecular formula C30H44N4O and a molecular weight of 476.71 g/mol. Its IUPAC name is 4-N-hexadecyl-6-naphthalen-2-yloxypyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-hexadecyl-6-naphthalen-2-yloxypyrimidine-4,5-diamine
PubChem CID22543641
Molecular FormulaC30H44N4O
Molecular Weight476.71 g/mol
Exact Mass476.35
IUPAC Name4-N-hexadecyl-6-naphthalen-2-yloxypyrimidine-4,5-diamine
SMILESCCCCCCCCCCCCCCCCNc1ncnc(Oc2ccc3ccccc3c2)c1N
InChIInChI=1S/C30H44N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-32-29-28(31)30(34-24-33-29)35-27-21-20-25-18-15-16-19-26(25)23-27/h15-16,18-21,23-24H,2-14,17,22,31H2,1H3,(H,32,33,34)
InChIKeyKUOXUZPOSSZXQN-UHFFFAOYSA-N
XLogP8.90
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.71
LogP ≤ 58.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-N-butyl-6-(4-methoxyphenoxy)pyrimidine-4,5-diamine
CID 19134955
4-N-hexadecyl-6-pyridin-3-yloxypyrimidine-4,5-diamine
CID 19142465
4-ethoxy-6-naphthalen-2-yloxypyrimidin-5-amine
CID 22543733
4-naphthalen-2-yloxy-6-(2-phenylhydrazinyl)pyrimidin-5-amine
CID 22543654
6-(4-chloro-3-methylphenoxy)-4-N-propylpyrimidine-4,5-diamine
CID 19135502
6-N-hexadecyl-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine
CID 19142376
4-N-(3-chlorophenyl)-6-naphthalen-2-yloxypyrimidine-4,5-diamine
CID 22543686
4-N-(5-chloro-2-methylphenyl)-6-naphthalen-2-yloxypyrimidine-4,5-diamine
CID 22543594
(5-ethyl-6-naphthalen-2-yloxypyrimidin-4-yl)hydrazine
CID 80910099
4-N-(3,5-dichlorophenyl)-6-naphthalen-2-yloxypyrimidine-4,5-diamine
CID 22543583
4-naphthalen-1-yloxy-6-naphthalen-2-yloxypyrimidin-5-amine
CID 22541342
4-N-hexadecyl-6-hydrazinylpyrimidine-4,5-diamine
CID 19142423

Frequently Asked Questions

What is the IUPAC name of 4-N-hexadecyl-6-naphthalen-2-yloxypyrimidine-4,5-diamine?
The IUPAC name of 4-N-hexadecyl-6-naphthalen-2-yloxypyrimidine-4,5-diamine (CID 22543641) is 4-N-hexadecyl-6-naphthalen-2-yloxypyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-hexadecyl-6-naphthalen-2-yloxypyrimidine-4,5-diamine?
The canonical SMILES for 4-N-hexadecyl-6-naphthalen-2-yloxypyrimidine-4,5-diamine is CCCCCCCCCCCCCCCCNc1ncnc(Oc2ccc3ccccc3c2)c1N.
What is the InChIKey of 4-N-hexadecyl-6-naphthalen-2-yloxypyrimidine-4,5-diamine?
The InChIKey is KUOXUZPOSSZXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-32-29-28(31)30(34-24-33-29)35-27-21-20-25-18-15-16-19-26(25)23-27/h15-16,18-21,23-24H,2-14,17,22,31H2,1H3,(H,32,33,34).
What are the key properties of 4-N-hexadecyl-6-naphthalen-2-yloxypyrimidine-4,5-diamine?
4-N-hexadecyl-6-naphthalen-2-yloxypyrimidine-4,5-diamine has a molecular weight of 476.71 g/mol, XLogP of 8.90, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-hexadecyl-6-naphthalen-2-yloxypyrimidine-4,5-diamine is sourced from PubChem (CID 22543641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).