6-heptoxy-2-propan-2-yl-N-propylpyrimidin-4-amine

C17H31N3O — CID 80955663

IUPAC6-heptoxy-2-propan-2-yl-N-propylpyrimidin-4-amine
SMILESCCCCCCCOc1cc(NCCC)nc(C(C)C)n1
InChIInChI=1S/C17H31N3O/c1-5-7-8-9-10-12-21-16-13-15(18-11-6-2)19-17(20-16)14(3)4/h13-14H,5-12H2,1-4H3,(H,18,19,20)
InChIKeyMKIGGHKIQGTLTB-UHFFFAOYSA-N
MW293.46 g/mol
LogP4.77
Rot. Bonds11

About 6-heptoxy-2-propan-2-yl-N-propylpyrimidin-4-amine

6-heptoxy-2-propan-2-yl-N-propylpyrimidin-4-amine (PubChem CID 80955663) has the molecular formula C17H31N3O and a molecular weight of 293.46 g/mol. Its IUPAC name is 6-heptoxy-2-propan-2-yl-N-propylpyrimidin-4-amine.

Molecular Properties

Compound Name6-heptoxy-2-propan-2-yl-N-propylpyrimidin-4-amine
PubChem CID80955663
Molecular FormulaC17H31N3O
Molecular Weight293.46 g/mol
Exact Mass293.25
IUPAC Name6-heptoxy-2-propan-2-yl-N-propylpyrimidin-4-amine
SMILESCCCCCCCOc1cc(NCCC)nc(C(C)C)n1
InChIInChI=1S/C17H31N3O/c1-5-7-8-9-10-12-21-16-13-15(18-11-6-2)19-17(20-16)14(3)4/h13-14H,5-12H2,1-4H3,(H,18,19,20)
InChIKeyMKIGGHKIQGTLTB-UHFFFAOYSA-N
XLogP4.77
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.46
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(6-butoxy-2-propan-2-ylpyrimidin-4-yl)-N',N'-dimethylethane-1,2-diamine
CID 82454377
6-heptoxy-2-methyl-N-propylpyrimidin-4-amine
CID 80862052
N',N'-dimethyl-N-(2-propan-2-yl-6-propoxypyrimidin-4-yl)propane-1,3-diamine
CID 82454095
4-N-butyl-2-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
CID 80955537
4-chloro-6-octoxy-2-propan-2-ylpyrimidine
CID 80948934
6-butoxy-N-cyclopentyl-2-propan-2-ylpyrimidin-4-amine
CID 82454374
N-ethyl-6-pent-4-enoxy-2-propan-2-ylpyrimidin-4-amine
CID 80962371
6-[3-(dimethylamino)propoxy]-N-ethyl-2-propan-2-ylpyrimidin-4-amine
CID 80963365
N-(3-ethoxypropyl)-6-methoxy-2-propan-2-ylpyrimidin-4-amine
CID 82453767
N-(6-ethoxy-2-propan-2-ylpyrimidin-4-yl)-N',N'-dimethylethane-1,2-diamine
CID 82453924
4-N-decyl-2-propan-2-ylpyrimidine-4,6-diamine
CID 80960186
6-methyl-2-propan-2-yl-N-propylpyrimidin-4-amine
CID 43395265

Frequently Asked Questions

What is the IUPAC name of 6-heptoxy-2-propan-2-yl-N-propylpyrimidin-4-amine?
The IUPAC name of 6-heptoxy-2-propan-2-yl-N-propylpyrimidin-4-amine (CID 80955663) is 6-heptoxy-2-propan-2-yl-N-propylpyrimidin-4-amine.
What is the SMILES notation for 6-heptoxy-2-propan-2-yl-N-propylpyrimidin-4-amine?
The canonical SMILES for 6-heptoxy-2-propan-2-yl-N-propylpyrimidin-4-amine is CCCCCCCOc1cc(NCCC)nc(C(C)C)n1.
What is the InChIKey of 6-heptoxy-2-propan-2-yl-N-propylpyrimidin-4-amine?
The InChIKey is MKIGGHKIQGTLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O/c1-5-7-8-9-10-12-21-16-13-15(18-11-6-2)19-17(20-16)14(3)4/h13-14H,5-12H2,1-4H3,(H,18,19,20).
What are the key properties of 6-heptoxy-2-propan-2-yl-N-propylpyrimidin-4-amine?
6-heptoxy-2-propan-2-yl-N-propylpyrimidin-4-amine has a molecular weight of 293.46 g/mol, XLogP of 4.77, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-heptoxy-2-propan-2-yl-N-propylpyrimidin-4-amine is sourced from PubChem (CID 80955663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).