5-chloro-4-N-(7-methyloctyl)-2-N-propylpyrimidine-2,4-diamine

C16H29ClN4 — CID 107818942

IUPAC5-chloro-4-N-(7-methyloctyl)-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ncc(Cl)c(NCCCCCCC(C)C)n1
InChIInChI=1S/C16H29ClN4/c1-4-10-19-16-20-12-14(17)15(21-16)18-11-8-6-5-7-9-13(2)3/h12-13H,4-11H2,1-3H3,(H2,18,19,20,21)
InChIKeyJYDWXWZSZLOCBM-UHFFFAOYSA-N
MW312.89 g/mol
LogP4.97
Rot. Bonds11

About 5-chloro-4-N-(7-methyloctyl)-2-N-propylpyrimidine-2,4-diamine

5-chloro-4-N-(7-methyloctyl)-2-N-propylpyrimidine-2,4-diamine (PubChem CID 107818942) has the molecular formula C16H29ClN4 and a molecular weight of 312.89 g/mol. Its IUPAC name is 5-chloro-4-N-(7-methyloctyl)-2-N-propylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-(7-methyloctyl)-2-N-propylpyrimidine-2,4-diamine
PubChem CID107818942
Molecular FormulaC16H29ClN4
Molecular Weight312.89 g/mol
Exact Mass312.21
IUPAC Name5-chloro-4-N-(7-methyloctyl)-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ncc(Cl)c(NCCCCCCC(C)C)n1
InChIInChI=1S/C16H29ClN4/c1-4-10-19-16-20-12-14(17)15(21-16)18-11-8-6-5-7-9-13(2)3/h12-13H,4-11H2,1-3H3,(H2,18,19,20,21)
InChIKeyJYDWXWZSZLOCBM-UHFFFAOYSA-N
XLogP4.97
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.89
LogP ≤ 54.97
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-4-N-[3-[methyl(propan-2-yl)amino]propyl]-2-N-propylpyrimidine-2,4-diamine
CID 106042072
5-chloro-2-N-methyl-4-N-octylpyrimidine-2,4-diamine
CID 113336805
6-chloro-2-N-(7-methyloctyl)-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 107818966
5-[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]pentan-2-ol
CID 114148675
5-chloro-N-(7-methyloctyl)pyrimidin-2-amine
CID 107816307
5-chloro-N-decyl-2-hydrazinylpyrimidin-4-amine
CID 80929289
5-chloro-4-N-(2-methoxyethyl)-2-N-propylpyrimidine-2,4-diamine
CID 80765635
6-[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]hexan-1-ol
CID 107855284
5-chloro-4-N-octan-4-yl-2-N-propylpyrimidine-2,4-diamine
CID 106028695
5-chloro-2-N-ethyl-4-N-(6-methylheptan-2-yl)pyrimidine-2,4-diamine
CID 80800808
5-chloro-4-N-[2-(2-methoxyethoxy)ethyl]-2-N-propylpyrimidine-2,4-diamine
CID 80814220

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(7-methyloctyl)-2-N-propylpyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-(7-methyloctyl)-2-N-propylpyrimidine-2,4-diamine (CID 107818942) is 5-chloro-4-N-(7-methyloctyl)-2-N-propylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-(7-methyloctyl)-2-N-propylpyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-(7-methyloctyl)-2-N-propylpyrimidine-2,4-diamine is CCCNc1ncc(Cl)c(NCCCCCCC(C)C)n1.
What is the InChIKey of 5-chloro-4-N-(7-methyloctyl)-2-N-propylpyrimidine-2,4-diamine?
The InChIKey is JYDWXWZSZLOCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29ClN4/c1-4-10-19-16-20-12-14(17)15(21-16)18-11-8-6-5-7-9-13(2)3/h12-13H,4-11H2,1-3H3,(H2,18,19,20,21).
What are the key properties of 5-chloro-4-N-(7-methyloctyl)-2-N-propylpyrimidine-2,4-diamine?
5-chloro-4-N-(7-methyloctyl)-2-N-propylpyrimidine-2,4-diamine has a molecular weight of 312.89 g/mol, XLogP of 4.97, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-(7-methyloctyl)-2-N-propylpyrimidine-2,4-diamine is sourced from PubChem (CID 107818942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).