1,4,6-trimethyl-5-prop-2-ynylpyrimidin-2-imine

C10H13N3 — CID 171384078

IUPAC1,4,6-trimethyl-5-prop-2-ynylpyrimidin-2-imine
SMILES[H]/N=c1\nc(C)c(CC#C)c(C)n1C
InChIInChI=1S/C10H13N3/c1-5-6-9-7(2)12-10(11)13(4)8(9)3/h1,11H,6H2,2-4H3/b11-10+
InChIKeyPYKBXRKECGZUIR-ZHACJKMWSA-N
MW175.23 g/mol
LogP0.69
Rot. Bonds1

About 1,4,6-trimethyl-5-prop-2-ynylpyrimidin-2-imine

1,4,6-trimethyl-5-prop-2-ynylpyrimidin-2-imine (PubChem CID 171384078) has the molecular formula C10H13N3 and a molecular weight of 175.23 g/mol. Its IUPAC name is 1,4,6-trimethyl-5-prop-2-ynylpyrimidin-2-imine.

Molecular Properties

Compound Name1,4,6-trimethyl-5-prop-2-ynylpyrimidin-2-imine
PubChem CID171384078
Molecular FormulaC10H13N3
Molecular Weight175.23 g/mol
Exact Mass175.11
IUPAC Name1,4,6-trimethyl-5-prop-2-ynylpyrimidin-2-imine
SMILES[H]/N=c1\nc(C)c(CC#C)c(C)n1C
InChIInChI=1S/C10H13N3/c1-5-6-9-7(2)12-10(11)13(4)8(9)3/h1,11H,6H2,2-4H3/b11-10+
InChIKeyPYKBXRKECGZUIR-ZHACJKMWSA-N
XLogP0.69
TPSA41.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1,4,6-trimethyl-5-prop-2-ynylpyrimidin-2-imine?
The IUPAC name of 1,4,6-trimethyl-5-prop-2-ynylpyrimidin-2-imine (CID 171384078) is 1,4,6-trimethyl-5-prop-2-ynylpyrimidin-2-imine.
What is the SMILES notation for 1,4,6-trimethyl-5-prop-2-ynylpyrimidin-2-imine?
The canonical SMILES for 1,4,6-trimethyl-5-prop-2-ynylpyrimidin-2-imine is [H]/N=c1\nc(C)c(CC#C)c(C)n1C.
What is the InChIKey of 1,4,6-trimethyl-5-prop-2-ynylpyrimidin-2-imine?
The InChIKey is PYKBXRKECGZUIR-ZHACJKMWSA-N. The full InChI is InChI=1S/C10H13N3/c1-5-6-9-7(2)12-10(11)13(4)8(9)3/h1,11H,6H2,2-4H3/b11-10+.
What are the key properties of 1,4,6-trimethyl-5-prop-2-ynylpyrimidin-2-imine?
1,4,6-trimethyl-5-prop-2-ynylpyrimidin-2-imine has a molecular weight of 175.23 g/mol, XLogP of 0.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,6-trimethyl-5-prop-2-ynylpyrimidin-2-imine is sourced from PubChem (CID 171384078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).