5-isocyano-4-methyl-6-propan-2-ylpyrimidin-2-amine

C9H12N4 — CID 59096538

IUPAC5-isocyano-4-methyl-6-propan-2-ylpyrimidin-2-amine
SMILES[C-]#[N+]c1c(C)nc(N)nc1C(C)C
InChIInChI=1S/C9H12N4/c1-5(2)7-8(11-4)6(3)12-9(10)13-7/h5H,1-3H3,(H2,10,12,13)
InChIKeyCSTFVQUBNYCNPT-UHFFFAOYSA-N
MW176.22 g/mol
LogP2.04
Rot. Bonds1

About 5-isocyano-4-methyl-6-propan-2-ylpyrimidin-2-amine

5-isocyano-4-methyl-6-propan-2-ylpyrimidin-2-amine (PubChem CID 59096538) has the molecular formula C9H12N4 and a molecular weight of 176.22 g/mol. Its IUPAC name is 5-isocyano-4-methyl-6-propan-2-ylpyrimidin-2-amine.

Molecular Properties

Compound Name5-isocyano-4-methyl-6-propan-2-ylpyrimidin-2-amine
PubChem CID59096538
Molecular FormulaC9H12N4
Molecular Weight176.22 g/mol
Exact Mass176.11
IUPAC Name5-isocyano-4-methyl-6-propan-2-ylpyrimidin-2-amine
SMILES[C-]#[N+]c1c(C)nc(N)nc1C(C)C
InChIInChI=1S/C9H12N4/c1-5(2)7-8(11-4)6(3)12-9(10)13-7/h5H,1-3H3,(H2,10,12,13)
InChIKeyCSTFVQUBNYCNPT-UHFFFAOYSA-N
XLogP2.04
TPSA56.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-isocyano-4-methyl-6-propan-2-ylpyrimidin-2-amine?
The IUPAC name of 5-isocyano-4-methyl-6-propan-2-ylpyrimidin-2-amine (CID 59096538) is 5-isocyano-4-methyl-6-propan-2-ylpyrimidin-2-amine.
What is the SMILES notation for 5-isocyano-4-methyl-6-propan-2-ylpyrimidin-2-amine?
The canonical SMILES for 5-isocyano-4-methyl-6-propan-2-ylpyrimidin-2-amine is [C-]#[N+]c1c(C)nc(N)nc1C(C)C.
What is the InChIKey of 5-isocyano-4-methyl-6-propan-2-ylpyrimidin-2-amine?
The InChIKey is CSTFVQUBNYCNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4/c1-5(2)7-8(11-4)6(3)12-9(10)13-7/h5H,1-3H3,(H2,10,12,13).
What are the key properties of 5-isocyano-4-methyl-6-propan-2-ylpyrimidin-2-amine?
5-isocyano-4-methyl-6-propan-2-ylpyrimidin-2-amine has a molecular weight of 176.22 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-4-methyl-6-propan-2-ylpyrimidin-2-amine is sourced from PubChem (CID 59096538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).