6-ethoxy-5-methyl-N-pent-3-ynylpyrimidin-4-amine

C12H17N3O — CID 116644552

IUPAC6-ethoxy-5-methyl-N-pent-3-ynylpyrimidin-4-amine
SMILESCC#CCCNc1ncnc(OCC)c1C
InChIInChI=1S/C12H17N3O/c1-4-6-7-8-13-11-10(3)12(16-5-2)15-9-14-11/h9H,5,7-8H2,1-3H3,(H,13,14,15)
InChIKeyACXXIBUFRNQGBB-UHFFFAOYSA-N
MW219.29 g/mol
LogP2.01
Rot. Bonds5

About 6-ethoxy-5-methyl-N-pent-3-ynylpyrimidin-4-amine

6-ethoxy-5-methyl-N-pent-3-ynylpyrimidin-4-amine (PubChem CID 116644552) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 6-ethoxy-5-methyl-N-pent-3-ynylpyrimidin-4-amine.

Molecular Properties

Compound Name6-ethoxy-5-methyl-N-pent-3-ynylpyrimidin-4-amine
PubChem CID116644552
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name6-ethoxy-5-methyl-N-pent-3-ynylpyrimidin-4-amine
SMILESCC#CCCNc1ncnc(OCC)c1C
InChIInChI=1S/C12H17N3O/c1-4-6-7-8-13-11-10(3)12(16-5-2)15-9-14-11/h9H,5,7-8H2,1-3H3,(H,13,14,15)
InChIKeyACXXIBUFRNQGBB-UHFFFAOYSA-N
XLogP2.01
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 52.01
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

6-ethoxy-5-methyl-N-prop-2-ynylpyrimidin-4-amine
CID 66326862
methyl 3-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]propanoate
CID 66326780
6-ethoxy-5-methyl-N-(5-methylhexyl)pyrimidin-4-amine
CID 115326240
4-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]butanamide
CID 66326842
3-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-N,N-dimethylpropanamide
CID 66325613
1-N-(6-ethoxy-5-methylpyrimidin-4-yl)propane-1,2-diamine
CID 66326356
1-[[(6-ethoxy-5-methylpyrimidin-4-yl)amino]methyl]cyclohexan-1-ol
CID 66327090
N-(2-but-3-enoxyethyl)-6-ethoxy-5-methylpyrimidin-4-amine
CID 106405169
N-[2-(azepan-1-yl)ethyl]-6-ethoxy-5-methylpyrimidin-4-amine
CID 66326640
N-[2-(cyclopropylmethoxy)ethyl]-6-ethoxy-5-methylpyrimidin-4-amine
CID 114098261
6-ethoxy-5-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]pyrimidin-4-amine
CID 66326868
6-ethoxy-5-methyl-N-(2-phenylsulfanylethyl)pyrimidin-4-amine
CID 66326429

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-5-methyl-N-pent-3-ynylpyrimidin-4-amine?
The IUPAC name of 6-ethoxy-5-methyl-N-pent-3-ynylpyrimidin-4-amine (CID 116644552) is 6-ethoxy-5-methyl-N-pent-3-ynylpyrimidin-4-amine.
What is the SMILES notation for 6-ethoxy-5-methyl-N-pent-3-ynylpyrimidin-4-amine?
The canonical SMILES for 6-ethoxy-5-methyl-N-pent-3-ynylpyrimidin-4-amine is CC#CCCNc1ncnc(OCC)c1C.
What is the InChIKey of 6-ethoxy-5-methyl-N-pent-3-ynylpyrimidin-4-amine?
The InChIKey is ACXXIBUFRNQGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-4-6-7-8-13-11-10(3)12(16-5-2)15-9-14-11/h9H,5,7-8H2,1-3H3,(H,13,14,15).
What are the key properties of 6-ethoxy-5-methyl-N-pent-3-ynylpyrimidin-4-amine?
6-ethoxy-5-methyl-N-pent-3-ynylpyrimidin-4-amine has a molecular weight of 219.29 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-5-methyl-N-pent-3-ynylpyrimidin-4-amine is sourced from PubChem (CID 116644552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).