2-(2-methylbutan-2-yl)-1-pyrimidin-2-yl-3-(1,3-thiazol-2-yl)guanidine

C13H18N6S — CID 3055130

IUPAC2-(2-methylbutan-2-yl)-1-pyrimidin-2-yl-3-(1,3-thiazol-2-yl)guanidine
SMILESCCC(C)(C)/N=C(/Nc1ncccn1)Nc1nccs1
InChIInChI=1S/C13H18N6S/c1-4-13(2,3)19-11(18-12-16-8-9-20-12)17-10-14-6-5-7-15-10/h5-9H,4H2,1-3H3,(H2,14,15,16,17,18,19)
InChIKeyMMZUQVCDTREXAC-UHFFFAOYSA-N
MW290.40 g/mol
LogP3.00
Rot. Bonds4

About 2-(2-methylbutan-2-yl)-1-pyrimidin-2-yl-3-(1,3-thiazol-2-yl)guanidine

2-(2-methylbutan-2-yl)-1-pyrimidin-2-yl-3-(1,3-thiazol-2-yl)guanidine (PubChem CID 3055130) has the molecular formula C13H18N6S and a molecular weight of 290.40 g/mol. Its IUPAC name is 2-(2-methylbutan-2-yl)-1-pyrimidin-2-yl-3-(1,3-thiazol-2-yl)guanidine.

Molecular Properties

Compound Name2-(2-methylbutan-2-yl)-1-pyrimidin-2-yl-3-(1,3-thiazol-2-yl)guanidine
PubChem CID3055130
Molecular FormulaC13H18N6S
Molecular Weight290.40 g/mol
Exact Mass290.13
IUPAC Name2-(2-methylbutan-2-yl)-1-pyrimidin-2-yl-3-(1,3-thiazol-2-yl)guanidine
SMILESCCC(C)(C)/N=C(/Nc1ncccn1)Nc1nccs1
InChIInChI=1S/C13H18N6S/c1-4-13(2,3)19-11(18-12-16-8-9-20-12)17-10-14-6-5-7-15-10/h5-9H,4H2,1-3H3,(H2,14,15,16,17,18,19)
InChIKeyMMZUQVCDTREXAC-UHFFFAOYSA-N
XLogP3.00
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutan-2-yl)-1-pyrimidin-2-yl-3-(1,3-thiazol-2-yl)guanidine?
The IUPAC name of 2-(2-methylbutan-2-yl)-1-pyrimidin-2-yl-3-(1,3-thiazol-2-yl)guanidine (CID 3055130) is 2-(2-methylbutan-2-yl)-1-pyrimidin-2-yl-3-(1,3-thiazol-2-yl)guanidine.
What is the SMILES notation for 2-(2-methylbutan-2-yl)-1-pyrimidin-2-yl-3-(1,3-thiazol-2-yl)guanidine?
The canonical SMILES for 2-(2-methylbutan-2-yl)-1-pyrimidin-2-yl-3-(1,3-thiazol-2-yl)guanidine is CCC(C)(C)/N=C(/Nc1ncccn1)Nc1nccs1.
What is the InChIKey of 2-(2-methylbutan-2-yl)-1-pyrimidin-2-yl-3-(1,3-thiazol-2-yl)guanidine?
The InChIKey is MMZUQVCDTREXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6S/c1-4-13(2,3)19-11(18-12-16-8-9-20-12)17-10-14-6-5-7-15-10/h5-9H,4H2,1-3H3,(H2,14,15,16,17,18,19).
What are the key properties of 2-(2-methylbutan-2-yl)-1-pyrimidin-2-yl-3-(1,3-thiazol-2-yl)guanidine?
2-(2-methylbutan-2-yl)-1-pyrimidin-2-yl-3-(1,3-thiazol-2-yl)guanidine has a molecular weight of 290.40 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutan-2-yl)-1-pyrimidin-2-yl-3-(1,3-thiazol-2-yl)guanidine is sourced from PubChem (CID 3055130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).