N-[(4,6-dimethoxypyrimidin-5-yl)methyl]pent-1-yn-3-amine

C12H17N3O2 — CID 114160542

IUPACN-[(4,6-dimethoxypyrimidin-5-yl)methyl]pent-1-yn-3-amine
SMILESC#CC(CC)NCc1c(OC)ncnc1OC
InChIInChI=1S/C12H17N3O2/c1-5-9(6-2)13-7-10-11(16-3)14-8-15-12(10)17-4/h1,8-9,13H,6-7H2,2-4H3
InChIKeyDHGJFAYMEQELFF-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.00
Rot. Bonds6

About N-[(4,6-dimethoxypyrimidin-5-yl)methyl]pent-1-yn-3-amine

N-[(4,6-dimethoxypyrimidin-5-yl)methyl]pent-1-yn-3-amine (PubChem CID 114160542) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is N-[(4,6-dimethoxypyrimidin-5-yl)methyl]pent-1-yn-3-amine.

Molecular Properties

Compound NameN-[(4,6-dimethoxypyrimidin-5-yl)methyl]pent-1-yn-3-amine
PubChem CID114160542
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC NameN-[(4,6-dimethoxypyrimidin-5-yl)methyl]pent-1-yn-3-amine
SMILESC#CC(CC)NCc1c(OC)ncnc1OC
InChIInChI=1S/C12H17N3O2/c1-5-9(6-2)13-7-10-11(16-3)14-8-15-12(10)17-4/h1,8-9,13H,6-7H2,2-4H3
InChIKeyDHGJFAYMEQELFF-UHFFFAOYSA-N
XLogP1.00
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethoxypyrimidin-5-yl)methyl]pent-1-yn-3-amine?
The IUPAC name of N-[(4,6-dimethoxypyrimidin-5-yl)methyl]pent-1-yn-3-amine (CID 114160542) is N-[(4,6-dimethoxypyrimidin-5-yl)methyl]pent-1-yn-3-amine.
What is the SMILES notation for N-[(4,6-dimethoxypyrimidin-5-yl)methyl]pent-1-yn-3-amine?
The canonical SMILES for N-[(4,6-dimethoxypyrimidin-5-yl)methyl]pent-1-yn-3-amine is C#CC(CC)NCc1c(OC)ncnc1OC.
What is the InChIKey of N-[(4,6-dimethoxypyrimidin-5-yl)methyl]pent-1-yn-3-amine?
The InChIKey is DHGJFAYMEQELFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-5-9(6-2)13-7-10-11(16-3)14-8-15-12(10)17-4/h1,8-9,13H,6-7H2,2-4H3.
What are the key properties of N-[(4,6-dimethoxypyrimidin-5-yl)methyl]pent-1-yn-3-amine?
N-[(4,6-dimethoxypyrimidin-5-yl)methyl]pent-1-yn-3-amine has a molecular weight of 235.29 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethoxypyrimidin-5-yl)methyl]pent-1-yn-3-amine is sourced from PubChem (CID 114160542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).