4-N-butyl-5-[3-[2-methoxyethyl(methyl)amino]propyl]-6-methylpyrimidine-2,4-diamine

C16H31N5O — CID 135271018

IUPAC4-N-butyl-5-[3-[2-methoxyethyl(methyl)amino]propyl]-6-methylpyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)nc(C)c1CCCN(C)CCOC
InChIInChI=1S/C16H31N5O/c1-5-6-9-18-15-14(13(2)19-16(17)20-15)8-7-10-21(3)11-12-22-4/h5-12H2,1-4H3,(H3,17,18,19,20)
InChIKeyVDPBSLCNBPIBGQ-UHFFFAOYSA-N
MW309.46 g/mol
LogP2.09
Rot. Bonds11

About 4-N-butyl-5-[3-[2-methoxyethyl(methyl)amino]propyl]-6-methylpyrimidine-2,4-diamine

4-N-butyl-5-[3-[2-methoxyethyl(methyl)amino]propyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 135271018) has the molecular formula C16H31N5O and a molecular weight of 309.46 g/mol. Its IUPAC name is 4-N-butyl-5-[3-[2-methoxyethyl(methyl)amino]propyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-5-[3-[2-methoxyethyl(methyl)amino]propyl]-6-methylpyrimidine-2,4-diamine
PubChem CID135271018
Molecular FormulaC16H31N5O
Molecular Weight309.46 g/mol
Exact Mass309.25
IUPAC Name4-N-butyl-5-[3-[2-methoxyethyl(methyl)amino]propyl]-6-methylpyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)nc(C)c1CCCN(C)CCOC
InChIInChI=1S/C16H31N5O/c1-5-6-9-18-15-14(13(2)19-16(17)20-15)8-7-10-21(3)11-12-22-4/h5-12H2,1-4H3,(H3,17,18,19,20)
InChIKeyVDPBSLCNBPIBGQ-UHFFFAOYSA-N
XLogP2.09
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-5-[3-[2-methoxyethyl(methyl)amino]propyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-5-[3-[2-methoxyethyl(methyl)amino]propyl]-6-methylpyrimidine-2,4-diamine (CID 135271018) is 4-N-butyl-5-[3-[2-methoxyethyl(methyl)amino]propyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-5-[3-[2-methoxyethyl(methyl)amino]propyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-5-[3-[2-methoxyethyl(methyl)amino]propyl]-6-methylpyrimidine-2,4-diamine is CCCCNc1nc(N)nc(C)c1CCCN(C)CCOC.
What is the InChIKey of 4-N-butyl-5-[3-[2-methoxyethyl(methyl)amino]propyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is VDPBSLCNBPIBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O/c1-5-6-9-18-15-14(13(2)19-16(17)20-15)8-7-10-21(3)11-12-22-4/h5-12H2,1-4H3,(H3,17,18,19,20).
What are the key properties of 4-N-butyl-5-[3-[2-methoxyethyl(methyl)amino]propyl]-6-methylpyrimidine-2,4-diamine?
4-N-butyl-5-[3-[2-methoxyethyl(methyl)amino]propyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 309.46 g/mol, XLogP of 2.09, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-5-[3-[2-methoxyethyl(methyl)amino]propyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 135271018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).