N-but-3-ynyl-4-methoxypyrimidin-2-amine

C9H11N3O — CID 112690842

IUPACN-but-3-ynyl-4-methoxypyrimidin-2-amine
SMILESC#CCCNc1nccc(OC)n1
InChIInChI=1S/C9H11N3O/c1-3-4-6-10-9-11-7-5-8(12-9)13-2/h1,5,7H,4,6H2,2H3,(H,10,11,12)
InChIKeyQYILLBFYSRNRQF-UHFFFAOYSA-N
MW177.21 g/mol
LogP0.92
Rot. Bonds4

About N-but-3-ynyl-4-methoxypyrimidin-2-amine

N-but-3-ynyl-4-methoxypyrimidin-2-amine (PubChem CID 112690842) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is N-but-3-ynyl-4-methoxypyrimidin-2-amine.

Molecular Properties

Compound NameN-but-3-ynyl-4-methoxypyrimidin-2-amine
PubChem CID112690842
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC NameN-but-3-ynyl-4-methoxypyrimidin-2-amine
SMILESC#CCCNc1nccc(OC)n1
InChIInChI=1S/C9H11N3O/c1-3-4-6-10-9-11-7-5-8(12-9)13-2/h1,5,7H,4,6H2,2H3,(H,10,11,12)
InChIKeyQYILLBFYSRNRQF-UHFFFAOYSA-N
XLogP0.92
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-4-methoxypyrimidin-2-amine
CID 20510275
N-(4-methoxypyrimidin-2-yl)-N'-propan-2-ylethane-1,2-diamine
CID 62664484
N-(4-methoxypyrimidin-2-yl)-N',N'-dimethylpropane-1,3-diamine
CID 112683349
4-methoxy-N-[(E)-pent-3-enyl]pyrimidin-2-amine
CID 115628502
4-methoxy-N-(4-methylsulfanylbutyl)pyrimidin-2-amine
CID 115637365
4-methoxy-N-[3-(2-methoxyethoxy)propyl]pyrimidin-2-amine
CID 78818903
1-[(4-methoxypyrimidin-2-yl)amino]pentan-3-ol
CID 115702045
N-(2,2-difluoropropyl)-4-methoxypyrimidin-2-amine
CID 131107592
4-methoxy-N-(2-methoxy-2-methylpropyl)pyrimidin-2-amine
CID 115658463
4,6-dimethoxy-N-pent-4-ynylpyrimidin-2-amine
CID 106222455
N-hex-5-yn-3-yl-4-methoxypyrimidin-2-amine
CID 115657840
5-[(4-methoxypyrimidin-2-yl)amino]-2-methylpentan-1-ol
CID 103858568

Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-4-methoxypyrimidin-2-amine?
The IUPAC name of N-but-3-ynyl-4-methoxypyrimidin-2-amine (CID 112690842) is N-but-3-ynyl-4-methoxypyrimidin-2-amine.
What is the SMILES notation for N-but-3-ynyl-4-methoxypyrimidin-2-amine?
The canonical SMILES for N-but-3-ynyl-4-methoxypyrimidin-2-amine is C#CCCNc1nccc(OC)n1.
What is the InChIKey of N-but-3-ynyl-4-methoxypyrimidin-2-amine?
The InChIKey is QYILLBFYSRNRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c1-3-4-6-10-9-11-7-5-8(12-9)13-2/h1,5,7H,4,6H2,2H3,(H,10,11,12).
What are the key properties of N-but-3-ynyl-4-methoxypyrimidin-2-amine?
N-but-3-ynyl-4-methoxypyrimidin-2-amine has a molecular weight of 177.21 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynyl-4-methoxypyrimidin-2-amine is sourced from PubChem (CID 112690842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).