4-N-hexadecyl-6-pyridin-3-yloxypyrimidine-4,5-diamine

C25H41N5O — CID 19142465

IUPAC4-N-hexadecyl-6-pyridin-3-yloxypyrimidine-4,5-diamine
SMILESCCCCCCCCCCCCCCCCNc1ncnc(Oc2cccnc2)c1N
InChIInChI=1S/C25H41N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-28-24-23(26)25(30-21-29-24)31-22-17-16-18-27-20-22/h16-18,20-21H,2-15,19,26H2,1H3,(H,28,29,30)
InChIKeySDBXTWDWOHNIRM-UHFFFAOYSA-N
MW427.64 g/mol
LogP7.14
Rot. Bonds18

About 4-N-hexadecyl-6-pyridin-3-yloxypyrimidine-4,5-diamine

4-N-hexadecyl-6-pyridin-3-yloxypyrimidine-4,5-diamine (PubChem CID 19142465) has the molecular formula C25H41N5O and a molecular weight of 427.64 g/mol. Its IUPAC name is 4-N-hexadecyl-6-pyridin-3-yloxypyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-hexadecyl-6-pyridin-3-yloxypyrimidine-4,5-diamine
PubChem CID19142465
Molecular FormulaC25H41N5O
Molecular Weight427.64 g/mol
Exact Mass427.33
IUPAC Name4-N-hexadecyl-6-pyridin-3-yloxypyrimidine-4,5-diamine
SMILESCCCCCCCCCCCCCCCCNc1ncnc(Oc2cccnc2)c1N
InChIInChI=1S/C25H41N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-28-24-23(26)25(30-21-29-24)31-22-17-16-18-27-20-22/h16-18,20-21H,2-15,19,26H2,1H3,(H,28,29,30)
InChIKeySDBXTWDWOHNIRM-UHFFFAOYSA-N
XLogP7.14
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.64
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N-(3-methoxypropyl)-6-pyridin-3-yloxypyrimidine-4,5-diamine
CID 19144247
4-N-hexadecyl-6-naphthalen-2-yloxypyrimidine-4,5-diamine
CID 22543641
4-N-methyl-6-pyridin-3-yloxypyrimidine-4,5-diamine
CID 19135112
4-N-butyl-6-(4-methoxyphenoxy)pyrimidine-4,5-diamine
CID 19134955
4-N-[(2-chlorophenyl)methyl]-6-pyridin-3-yloxypyrimidine-4,5-diamine
CID 19153291
4-N-hexadecyl-6-hydrazinylpyrimidine-4,5-diamine
CID 19142423
6-(4-bromophenoxy)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,5-diamine
CID 22542905
4-N-(1,3-benzodioxol-5-ylmethyl)-6-pyridin-3-yloxypyrimidine-4,5-diamine
CID 22542643
6-N-hexadecyl-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
CID 19142422
N'-[5-amino-6-(butylamino)pyrimidin-4-yl]pyridine-3-carbohydrazide
CID 19134894
methyl 4-[5-amino-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]oxybenzoate
CID 22542700
4-N-(4-butoxyphenyl)-6-phenoxypyrimidine-4,5-diamine
CID 19143062

Frequently Asked Questions

What is the IUPAC name of 4-N-hexadecyl-6-pyridin-3-yloxypyrimidine-4,5-diamine?
The IUPAC name of 4-N-hexadecyl-6-pyridin-3-yloxypyrimidine-4,5-diamine (CID 19142465) is 4-N-hexadecyl-6-pyridin-3-yloxypyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-hexadecyl-6-pyridin-3-yloxypyrimidine-4,5-diamine?
The canonical SMILES for 4-N-hexadecyl-6-pyridin-3-yloxypyrimidine-4,5-diamine is CCCCCCCCCCCCCCCCNc1ncnc(Oc2cccnc2)c1N.
What is the InChIKey of 4-N-hexadecyl-6-pyridin-3-yloxypyrimidine-4,5-diamine?
The InChIKey is SDBXTWDWOHNIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-28-24-23(26)25(30-21-29-24)31-22-17-16-18-27-20-22/h16-18,20-21H,2-15,19,26H2,1H3,(H,28,29,30).
What are the key properties of 4-N-hexadecyl-6-pyridin-3-yloxypyrimidine-4,5-diamine?
4-N-hexadecyl-6-pyridin-3-yloxypyrimidine-4,5-diamine has a molecular weight of 427.64 g/mol, XLogP of 7.14, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-hexadecyl-6-pyridin-3-yloxypyrimidine-4,5-diamine is sourced from PubChem (CID 19142465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).