6-chloro-4-N-octan-2-ylpyrimidine-2,4-diamine

C12H21ClN4 — CID 78971534

IUPAC6-chloro-4-N-octan-2-ylpyrimidine-2,4-diamine
SMILESCCCCCCC(C)Nc1cc(Cl)nc(N)n1
InChIInChI=1S/C12H21ClN4/c1-3-4-5-6-7-9(2)15-11-8-10(13)16-12(14)17-11/h8-9H,3-7H2,1-2H3,(H3,14,15,16,17)
InChIKeyKRZQAMSYPOAWGQ-UHFFFAOYSA-N
MW256.78 g/mol
LogP3.48
Rot. Bonds7

About 6-chloro-4-N-octan-2-ylpyrimidine-2,4-diamine

6-chloro-4-N-octan-2-ylpyrimidine-2,4-diamine (PubChem CID 78971534) has the molecular formula C12H21ClN4 and a molecular weight of 256.78 g/mol. Its IUPAC name is 6-chloro-4-N-octan-2-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-4-N-octan-2-ylpyrimidine-2,4-diamine
PubChem CID78971534
Molecular FormulaC12H21ClN4
Molecular Weight256.78 g/mol
Exact Mass256.15
IUPAC Name6-chloro-4-N-octan-2-ylpyrimidine-2,4-diamine
SMILESCCCCCCC(C)Nc1cc(Cl)nc(N)n1
InChIInChI=1S/C12H21ClN4/c1-3-4-5-6-7-9(2)15-11-8-10(13)16-12(14)17-11/h8-9H,3-7H2,1-2H3,(H3,14,15,16,17)
InChIKeyKRZQAMSYPOAWGQ-UHFFFAOYSA-N
XLogP3.48
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 53.48
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

6-chloro-N-heptan-2-yl-2-propylpyrimidin-4-amine
CID 80940743
4-N-hexan-2-yl-6-hydrazinylpyrimidine-2,4-diamine
CID 80907899
6-chloro-4-N-dodecylpyrimidine-2,4-diamine
CID 15428977
ethyl 4-[(2-amino-6-chloropyrimidin-4-yl)amino]pentanoate
CID 133407085
4-N-heptan-2-ylpyrimidine-2,4-diamine
CID 80803742
6-chloro-2-cyclopropyl-N-hexan-2-ylpyrimidin-4-amine
CID 80950895
6-chloro-4-N-(2-methylpentan-3-yl)pyrimidine-2,4-diamine
CID 78971397
ethyl 3-[(2-amino-6-chloropyrimidin-4-yl)amino]butanoate
CID 133363360
6-chloro-N-octan-2-ylpyridazin-3-amine
CID 61479963
6-N-octan-2-ylpyridine-2,6-diamine
CID 80648074
3,5-dichloro-N-nonan-2-ylaniline
CID 55199203
6-chloro-4-N-(1-imidazol-1-ylpropan-2-yl)pyrimidine-2,4-diamine
CID 80736024

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-octan-2-ylpyrimidine-2,4-diamine?
The IUPAC name of 6-chloro-4-N-octan-2-ylpyrimidine-2,4-diamine (CID 78971534) is 6-chloro-4-N-octan-2-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 6-chloro-4-N-octan-2-ylpyrimidine-2,4-diamine?
The canonical SMILES for 6-chloro-4-N-octan-2-ylpyrimidine-2,4-diamine is CCCCCCC(C)Nc1cc(Cl)nc(N)n1.
What is the InChIKey of 6-chloro-4-N-octan-2-ylpyrimidine-2,4-diamine?
The InChIKey is KRZQAMSYPOAWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN4/c1-3-4-5-6-7-9(2)15-11-8-10(13)16-12(14)17-11/h8-9H,3-7H2,1-2H3,(H3,14,15,16,17).
What are the key properties of 6-chloro-4-N-octan-2-ylpyrimidine-2,4-diamine?
6-chloro-4-N-octan-2-ylpyrimidine-2,4-diamine has a molecular weight of 256.78 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-octan-2-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 78971534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).