4-N-octylpyrimidine-2,4-diamine

C12H22N4 — CID 18766008

IUPAC4-N-octylpyrimidine-2,4-diamine
SMILESCCCCCCCCNc1ccnc(N)n1
InChIInChI=1S/C12H22N4/c1-2-3-4-5-6-7-9-14-11-8-10-15-12(13)16-11/h8,10H,2-7,9H2,1H3,(H3,13,14,15,16)
InChIKeyJMEZLOUHQMLTJW-UHFFFAOYSA-N
MW222.34 g/mol
LogP2.83
Rot. Bonds8

About 4-N-octylpyrimidine-2,4-diamine

4-N-octylpyrimidine-2,4-diamine (PubChem CID 18766008) has the molecular formula C12H22N4 and a molecular weight of 222.34 g/mol. Its IUPAC name is 4-N-octylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-octylpyrimidine-2,4-diamine
PubChem CID18766008
Molecular FormulaC12H22N4
Molecular Weight222.34 g/mol
Exact Mass222.18
IUPAC Name4-N-octylpyrimidine-2,4-diamine
SMILESCCCCCCCCNc1ccnc(N)n1
InChIInChI=1S/C12H22N4/c1-2-3-4-5-6-7-9-14-11-8-10-15-12(13)16-11/h8,10H,2-7,9H2,1H3,(H3,13,14,15,16)
InChIKeyJMEZLOUHQMLTJW-UHFFFAOYSA-N
XLogP2.83
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-N-decylpyrimidine-2,4-diamine
CID 56985914
2-N-ethyl-4-N-octylpyrimidine-2,4-diamine
CID 113336790
4-N-(2-ethoxyethyl)pyrimidine-2,4-diamine
CID 80792890
N-butyl-2-methylpyrimidin-4-amine
CID 62785690
4-N-hexyl-6-N-methylpyrimidine-2,4,6-triamine
CID 80836329
4-N-decyl-6-methylpyrimidine-2,4-diamine
CID 80855252
4-N-heptan-2-ylpyrimidine-2,4-diamine
CID 80803742
2-N,6-N-dipentylpyridine-2,6-diamine
CID 66709787
6-chloro-4-N-dodecylpyrimidine-2,4-diamine
CID 15428977
4-N-(5-aminopentyl)-2-N-propylpyrimidine-2,4-diamine
CID 175183922
6-butoxy-4-N-dodecylpyrimidine-2,4-diamine
CID 91022427
2-N-hexylpyridine-2,5-diamine
CID 21487111

Frequently Asked Questions

What is the IUPAC name of 4-N-octylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-octylpyrimidine-2,4-diamine (CID 18766008) is 4-N-octylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-octylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-octylpyrimidine-2,4-diamine is CCCCCCCCNc1ccnc(N)n1.
What is the InChIKey of 4-N-octylpyrimidine-2,4-diamine?
The InChIKey is JMEZLOUHQMLTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4/c1-2-3-4-5-6-7-9-14-11-8-10-15-12(13)16-11/h8,10H,2-7,9H2,1H3,(H3,13,14,15,16).
What are the key properties of 4-N-octylpyrimidine-2,4-diamine?
4-N-octylpyrimidine-2,4-diamine has a molecular weight of 222.34 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-octylpyrimidine-2,4-diamine is sourced from PubChem (CID 18766008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).