N-[(2-heptoxy-4-methylpyrimidin-5-yl)methyl]propan-1-amine

C16H29N3O — CID 83188821

IUPACN-[(2-heptoxy-4-methylpyrimidin-5-yl)methyl]propan-1-amine
SMILESCCCCCCCOc1ncc(CNCCC)c(C)n1
InChIInChI=1S/C16H29N3O/c1-4-6-7-8-9-11-20-16-18-13-15(14(3)19-16)12-17-10-5-2/h13,17H,4-12H2,1-3H3
InChIKeyIIDRUWYMLTUMPE-UHFFFAOYSA-N
MW279.43 g/mol
LogP3.63
Rot. Bonds11

About N-[(2-heptoxy-4-methylpyrimidin-5-yl)methyl]propan-1-amine

N-[(2-heptoxy-4-methylpyrimidin-5-yl)methyl]propan-1-amine (PubChem CID 83188821) has the molecular formula C16H29N3O and a molecular weight of 279.43 g/mol. Its IUPAC name is N-[(2-heptoxy-4-methylpyrimidin-5-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-heptoxy-4-methylpyrimidin-5-yl)methyl]propan-1-amine
PubChem CID83188821
Molecular FormulaC16H29N3O
Molecular Weight279.43 g/mol
Exact Mass279.23
IUPAC NameN-[(2-heptoxy-4-methylpyrimidin-5-yl)methyl]propan-1-amine
SMILESCCCCCCCOc1ncc(CNCCC)c(C)n1
InChIInChI=1S/C16H29N3O/c1-4-6-7-8-9-11-20-16-18-13-15(14(3)19-16)12-17-10-5-2/h13,17H,4-12H2,1-3H3
InChIKeyIIDRUWYMLTUMPE-UHFFFAOYSA-N
XLogP3.63
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 53.63
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-[(4-methyl-2-pentoxypyrimidin-5-yl)methyl]propan-1-amine
CID 83189667
N-[(4-methyl-2-propoxypyrimidin-5-yl)methyl]propan-1-amine
CID 83188978
N-[[2-(3-methoxypropoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine
CID 83189344
N-[[4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]pyrimidin-5-yl]methyl]propan-1-amine
CID 115942748
N-[[2-(3-methoxy-3-methylbutoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine
CID 106667566
5-(chloromethyl)-4-methyl-2-octoxypyrimidine
CID 83184945
(2-heptoxy-4-methylpyrimidin-5-yl)methanamine
CID 83188895
N-[[2-(2,2-difluoroethoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine
CID 83195410
N-[[4-methyl-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-5-yl]methyl]propan-1-amine
CID 83189460
N-[[2-(4-methoxyphenoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine
CID 83187491
N-[[2-(4-bromophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine
CID 83189213
N-[[2-(3,5-difluorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine
CID 83187362

Frequently Asked Questions

What is the IUPAC name of N-[(2-heptoxy-4-methylpyrimidin-5-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2-heptoxy-4-methylpyrimidin-5-yl)methyl]propan-1-amine (CID 83188821) is N-[(2-heptoxy-4-methylpyrimidin-5-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-heptoxy-4-methylpyrimidin-5-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-heptoxy-4-methylpyrimidin-5-yl)methyl]propan-1-amine is CCCCCCCOc1ncc(CNCCC)c(C)n1.
What is the InChIKey of N-[(2-heptoxy-4-methylpyrimidin-5-yl)methyl]propan-1-amine?
The InChIKey is IIDRUWYMLTUMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O/c1-4-6-7-8-9-11-20-16-18-13-15(14(3)19-16)12-17-10-5-2/h13,17H,4-12H2,1-3H3.
What are the key properties of N-[(2-heptoxy-4-methylpyrimidin-5-yl)methyl]propan-1-amine?
N-[(2-heptoxy-4-methylpyrimidin-5-yl)methyl]propan-1-amine has a molecular weight of 279.43 g/mol, XLogP of 3.63, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-heptoxy-4-methylpyrimidin-5-yl)methyl]propan-1-amine is sourced from PubChem (CID 83188821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).