4-N-[4-(dimethylamino)butyl]-2-propan-2-yl-6-N-propylpyrimidine-4,6-diamine

C16H31N5 — CID 80967029

IUPAC4-N-[4-(dimethylamino)butyl]-2-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1cc(NCCCCN(C)C)nc(C(C)C)n1
InChIInChI=1S/C16H31N5/c1-6-9-17-14-12-15(20-16(19-14)13(2)3)18-10-7-8-11-21(4)5/h12-13H,6-11H2,1-5H3,(H2,17,18,19,20)
InChIKeyVMCZWBVKWQZELW-UHFFFAOYSA-N
MW293.46 g/mol
LogP3.18
Rot. Bonds10

About 4-N-[4-(dimethylamino)butyl]-2-propan-2-yl-6-N-propylpyrimidine-4,6-diamine

4-N-[4-(dimethylamino)butyl]-2-propan-2-yl-6-N-propylpyrimidine-4,6-diamine (PubChem CID 80967029) has the molecular formula C16H31N5 and a molecular weight of 293.46 g/mol. Its IUPAC name is 4-N-[4-(dimethylamino)butyl]-2-propan-2-yl-6-N-propylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[4-(dimethylamino)butyl]-2-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
PubChem CID80967029
Molecular FormulaC16H31N5
Molecular Weight293.46 g/mol
Exact Mass293.26
IUPAC Name4-N-[4-(dimethylamino)butyl]-2-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1cc(NCCCCN(C)C)nc(C(C)C)n1
InChIInChI=1S/C16H31N5/c1-6-9-17-14-12-15(20-16(19-14)13(2)3)18-10-7-8-11-21(4)5/h12-13H,6-11H2,1-5H3,(H2,17,18,19,20)
InChIKeyVMCZWBVKWQZELW-UHFFFAOYSA-N
XLogP3.18
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.46
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-butyl-2-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
CID 80955537
3-[[2-propan-2-yl-6-(propylamino)pyrimidin-4-yl]amino]propan-1-ol
CID 80966847
N-(6-chloro-2-propan-2-ylpyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine
CID 80953327
N',N'-dimethyl-N-(2-propan-2-yl-6-propoxypyrimidin-4-yl)propane-1,3-diamine
CID 82454095
4-N-(3-methylbutyl)-2-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
CID 80956885
N-(6-hydrazinyl-2-propan-2-ylpyrimidin-4-yl)-N',N'-dimethylethane-1,2-diamine
CID 80969220
6-methyl-2-propan-2-yl-N-propylpyrimidin-4-amine
CID 43395265
N-(6-butoxy-2-propan-2-ylpyrimidin-4-yl)-N',N'-dimethylethane-1,2-diamine
CID 82454377
N',N'-dimethyl-N-(6-methyl-2-propan-2-ylpyrimidin-4-yl)ethane-1,2-diamine
CID 43395227
4-N-(2-methylsulfanylethyl)-2-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
CID 80960222
4-N-(2,2-dimethylbutyl)-2-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
CID 103466665
2-cyclopropyl-4-N-[3-(dimethylamino)propyl]-6-N-propylpyrimidine-4,6-diamine
CID 80966841

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(dimethylamino)butyl]-2-propan-2-yl-6-N-propylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[4-(dimethylamino)butyl]-2-propan-2-yl-6-N-propylpyrimidine-4,6-diamine (CID 80967029) is 4-N-[4-(dimethylamino)butyl]-2-propan-2-yl-6-N-propylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[4-(dimethylamino)butyl]-2-propan-2-yl-6-N-propylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[4-(dimethylamino)butyl]-2-propan-2-yl-6-N-propylpyrimidine-4,6-diamine is CCCNc1cc(NCCCCN(C)C)nc(C(C)C)n1.
What is the InChIKey of 4-N-[4-(dimethylamino)butyl]-2-propan-2-yl-6-N-propylpyrimidine-4,6-diamine?
The InChIKey is VMCZWBVKWQZELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5/c1-6-9-17-14-12-15(20-16(19-14)13(2)3)18-10-7-8-11-21(4)5/h12-13H,6-11H2,1-5H3,(H2,17,18,19,20).
What are the key properties of 4-N-[4-(dimethylamino)butyl]-2-propan-2-yl-6-N-propylpyrimidine-4,6-diamine?
4-N-[4-(dimethylamino)butyl]-2-propan-2-yl-6-N-propylpyrimidine-4,6-diamine has a molecular weight of 293.46 g/mol, XLogP of 3.18, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(dimethylamino)butyl]-2-propan-2-yl-6-N-propylpyrimidine-4,6-diamine is sourced from PubChem (CID 80967029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).