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

C10H13N3 — CID 171384393

IUPAC1,4,6-trimethyl-5-prop-1-ynylpyrimidin-2-imine
SMILES[H]/N=c1\nc(C)c(C#CC)c(C)n1C
InChIInChI=1S/C10H13N3/c1-5-6-9-7(2)12-10(11)13(4)8(9)3/h11H,1-4H3/b11-10+
InChIKeyKHFUKCUSJQDHKN-ZHACJKMWSA-N
MW175.23 g/mol
LogP0.89
Rot. Bonds

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

1,4,6-trimethyl-5-prop-1-ynylpyrimidin-2-imine (PubChem CID 171384393) has the molecular formula C10H13N3 and a molecular weight of 175.23 g/mol. Its IUPAC name is 1,4,6-trimethyl-5-prop-1-ynylpyrimidin-2-imine.

Molecular Properties

Compound Name1,4,6-trimethyl-5-prop-1-ynylpyrimidin-2-imine
PubChem CID171384393
Molecular FormulaC10H13N3
Molecular Weight175.23 g/mol
Exact Mass175.11
IUPAC Name1,4,6-trimethyl-5-prop-1-ynylpyrimidin-2-imine
SMILES[H]/N=c1\nc(C)c(C#CC)c(C)n1C
InChIInChI=1S/C10H13N3/c1-5-6-9-7(2)12-10(11)13(4)8(9)3/h11H,1-4H3/b11-10+
InChIKeyKHFUKCUSJQDHKN-ZHACJKMWSA-N
XLogP0.89
TPSA41.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 50.89
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-1-ynylpyrimidin-2-imine?
The IUPAC name of 1,4,6-trimethyl-5-prop-1-ynylpyrimidin-2-imine (CID 171384393) is 1,4,6-trimethyl-5-prop-1-ynylpyrimidin-2-imine.
What is the SMILES notation for 1,4,6-trimethyl-5-prop-1-ynylpyrimidin-2-imine?
The canonical SMILES for 1,4,6-trimethyl-5-prop-1-ynylpyrimidin-2-imine is [H]/N=c1\nc(C)c(C#CC)c(C)n1C.
What is the InChIKey of 1,4,6-trimethyl-5-prop-1-ynylpyrimidin-2-imine?
The InChIKey is KHFUKCUSJQDHKN-ZHACJKMWSA-N. The full InChI is InChI=1S/C10H13N3/c1-5-6-9-7(2)12-10(11)13(4)8(9)3/h11H,1-4H3/b11-10+.
What are the key properties of 1,4,6-trimethyl-5-prop-1-ynylpyrimidin-2-imine?
1,4,6-trimethyl-5-prop-1-ynylpyrimidin-2-imine has a molecular weight of 175.23 g/mol, XLogP of 0.89, 0 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-1-ynylpyrimidin-2-imine is sourced from PubChem (CID 171384393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).