2-tert-butyl-4-N-[3-(diethylamino)propyl]-6-N-methylpyrimidine-4,6-diamine

C16H31N5 — CID 80956860

IUPAC2-tert-butyl-4-N-[3-(diethylamino)propyl]-6-N-methylpyrimidine-4,6-diamine
SMILESCCN(CC)CCCNc1cc(NC)nc(C(C)(C)C)n1
InChIInChI=1S/C16H31N5/c1-7-21(8-2)11-9-10-18-14-12-13(17-6)19-15(20-14)16(3,4)5/h12H,7-11H2,1-6H3,(H2,17,18,19,20)
InChIKeyIWPWVMKULQEQDR-UHFFFAOYSA-N
MW293.46 g/mol
LogP2.96
Rot. Bonds8

About 2-tert-butyl-4-N-[3-(diethylamino)propyl]-6-N-methylpyrimidine-4,6-diamine

2-tert-butyl-4-N-[3-(diethylamino)propyl]-6-N-methylpyrimidine-4,6-diamine (PubChem CID 80956860) has the molecular formula C16H31N5 and a molecular weight of 293.46 g/mol. Its IUPAC name is 2-tert-butyl-4-N-[3-(diethylamino)propyl]-6-N-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-tert-butyl-4-N-[3-(diethylamino)propyl]-6-N-methylpyrimidine-4,6-diamine
PubChem CID80956860
Molecular FormulaC16H31N5
Molecular Weight293.46 g/mol
Exact Mass293.26
IUPAC Name2-tert-butyl-4-N-[3-(diethylamino)propyl]-6-N-methylpyrimidine-4,6-diamine
SMILESCCN(CC)CCCNc1cc(NC)nc(C(C)(C)C)n1
InChIInChI=1S/C16H31N5/c1-7-21(8-2)11-9-10-18-14-12-13(17-6)19-15(20-14)16(3,4)5/h12H,7-11H2,1-6H3,(H2,17,18,19,20)
InChIKeyIWPWVMKULQEQDR-UHFFFAOYSA-N
XLogP2.96
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.46
LogP ≤ 52.96
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

N-(2-tert-butyl-6-methoxypyrimidin-4-yl)-N',N'-diethylpropane-1,3-diamine
CID 82456798
2-tert-butyl-6-N-methyl-4-N-[3-[methyl(propan-2-yl)amino]propyl]pyrimidine-4,6-diamine
CID 106042309
4-N-[2-(diethylamino)ethyl]-6-N,2-dimethylpyrimidine-4,6-diamine
CID 80769927
2-tert-butyl-6-[2-(diethylamino)ethoxy]-N-methylpyrimidin-4-amine
CID 80963364
4-N-[2-(diethylamino)ethyl]-2-ethyl-6-N-methylpyrimidine-4,6-diamine
CID 80933514
4-N-[3-(diethylamino)propyl]-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114563903
4-N-[3-(diethylamino)propyl]-2-ethyl-6-N-propylpyrimidine-4,6-diamine
CID 80939676
4-N-[3-(diethylamino)propyl]-6-N-propylpyrimidine-2,4,6-triamine
CID 80778408
2-tert-butyl-4-N-(2-ethoxyethyl)-6-N-methylpyrimidine-4,6-diamine
CID 80966986
5-[[2-tert-butyl-6-(methylamino)pyrimidin-4-yl]amino]pentanamide
CID 106241594
4-N-[3-(diethylamino)propyl]-6-hydrazinylpyrimidine-2,4-diamine
CID 80942866
2-tert-butyl-6-N-methyl-4-N-(2-methylsulfinylethyl)pyrimidine-4,6-diamine
CID 113480692

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-N-[3-(diethylamino)propyl]-6-N-methylpyrimidine-4,6-diamine?
The IUPAC name of 2-tert-butyl-4-N-[3-(diethylamino)propyl]-6-N-methylpyrimidine-4,6-diamine (CID 80956860) is 2-tert-butyl-4-N-[3-(diethylamino)propyl]-6-N-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-tert-butyl-4-N-[3-(diethylamino)propyl]-6-N-methylpyrimidine-4,6-diamine?
The canonical SMILES for 2-tert-butyl-4-N-[3-(diethylamino)propyl]-6-N-methylpyrimidine-4,6-diamine is CCN(CC)CCCNc1cc(NC)nc(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-4-N-[3-(diethylamino)propyl]-6-N-methylpyrimidine-4,6-diamine?
The InChIKey is IWPWVMKULQEQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5/c1-7-21(8-2)11-9-10-18-14-12-13(17-6)19-15(20-14)16(3,4)5/h12H,7-11H2,1-6H3,(H2,17,18,19,20).
What are the key properties of 2-tert-butyl-4-N-[3-(diethylamino)propyl]-6-N-methylpyrimidine-4,6-diamine?
2-tert-butyl-4-N-[3-(diethylamino)propyl]-6-N-methylpyrimidine-4,6-diamine has a molecular weight of 293.46 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-N-[3-(diethylamino)propyl]-6-N-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 80956860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).