5-chloro-2-N-methyl-4-N-octylpyrimidine-2,4-diamine

C13H23ClN4 — CID 113336805

IUPAC5-chloro-2-N-methyl-4-N-octylpyrimidine-2,4-diamine
SMILESCCCCCCCCNc1nc(NC)ncc1Cl
InChIInChI=1S/C13H23ClN4/c1-3-4-5-6-7-8-9-16-12-11(14)10-17-13(15-2)18-12/h10H,3-9H2,1-2H3,(H2,15,16,17,18)
InChIKeyGHTUCEGBCOZSLP-UHFFFAOYSA-N
MW270.81 g/mol
LogP3.94
Rot. Bonds9

About 5-chloro-2-N-methyl-4-N-octylpyrimidine-2,4-diamine

5-chloro-2-N-methyl-4-N-octylpyrimidine-2,4-diamine (PubChem CID 113336805) has the molecular formula C13H23ClN4 and a molecular weight of 270.81 g/mol. Its IUPAC name is 5-chloro-2-N-methyl-4-N-octylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-methyl-4-N-octylpyrimidine-2,4-diamine
PubChem CID113336805
Molecular FormulaC13H23ClN4
Molecular Weight270.81 g/mol
Exact Mass270.16
IUPAC Name5-chloro-2-N-methyl-4-N-octylpyrimidine-2,4-diamine
SMILESCCCCCCCCNc1nc(NC)ncc1Cl
InChIInChI=1S/C13H23ClN4/c1-3-4-5-6-7-8-9-16-12-11(14)10-17-13(15-2)18-12/h10H,3-9H2,1-2H3,(H2,15,16,17,18)
InChIKeyGHTUCEGBCOZSLP-UHFFFAOYSA-N
XLogP3.94
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.81
LogP ≤ 53.94
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

5-chloro-4-N-octyl-2-N-propylpyrimidine-2,4-diamine
CID 115565369
5-chloro-N-decyl-2-hydrazinylpyrimidin-4-amine
CID 80929289
4-N-hexyl-2-N,5-dimethylpyrimidine-2,4-diamine
CID 80835831
4-N-decyl-2-N,5-dimethylpyrimidine-2,4-diamine
CID 80854389
5-fluoro-2-N-methyl-4-N-octylpyrimidine-2,4-diamine
CID 113336792
5-bromo-4-N-decyl-2-N-methylpyrimidine-2,4-diamine
CID 80854822
5-chloro-4-N-(7-methyloctyl)-2-N-propylpyrimidine-2,4-diamine
CID 107818942
6-[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]hexan-1-ol
CID 107855284
3,5-dichloro-6-N-decyl-2-N-methylpyridine-2,6-diamine
CID 102759054
3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]propanamide
CID 80787750
5-chloro-4-N-(3-imidazol-1-ylpropyl)-2-N-methylpyrimidine-2,4-diamine
CID 80753932
5-chloro-2-N-methyl-4-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyrimidine-2,4-diamine
CID 80848842

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-methyl-4-N-octylpyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-methyl-4-N-octylpyrimidine-2,4-diamine (CID 113336805) is 5-chloro-2-N-methyl-4-N-octylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-methyl-4-N-octylpyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-methyl-4-N-octylpyrimidine-2,4-diamine is CCCCCCCCNc1nc(NC)ncc1Cl.
What is the InChIKey of 5-chloro-2-N-methyl-4-N-octylpyrimidine-2,4-diamine?
The InChIKey is GHTUCEGBCOZSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN4/c1-3-4-5-6-7-8-9-16-12-11(14)10-17-13(15-2)18-12/h10H,3-9H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 5-chloro-2-N-methyl-4-N-octylpyrimidine-2,4-diamine?
5-chloro-2-N-methyl-4-N-octylpyrimidine-2,4-diamine has a molecular weight of 270.81 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-methyl-4-N-octylpyrimidine-2,4-diamine is sourced from PubChem (CID 113336805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).